4-(piperidin-1-yl)piperidine

• ChemBase编号: 2759
• 分子式: C10H20N2
• 平均质量: 168.2792
• 单一同位素质量: 168.16264865
• SMILES: C1CCCCN1C1CCNCC1
• Canonical SMILES: C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C10H20N2/c1-2-8-12(9-3-1)10-4-6-11-7-5-10/h10-11H,1-9H2
• InChIKey: QDVBKXJMLILLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-yl)piperidine; 1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-(piperidin-1-yl)piperidine; 4-piperidino-piperidine
• 别名: 1,4′-二哌啶; 4-哌啶基哌啶; N-(4-哌啶基)哌啶; 1,4′-Bipiperidine; 4-Piperidinopiperidine; 4-(Piperidin-1-yl)piperidine; 1,4'-Bipiperidine; 4-Piperidinopiperidine; 4-(1-Piperidinyl)piperidine; 1-(piperidin-4-yl)piperidine; 1-(4-Piperidino)piperidine; 1-(4-Piperidinyl)piperidine; 1,4'-Bipiperidine; 4-Piperidino-Piperidine

登记号

• CAS号: 4897-50-1
• EC号: 225-522-8
• MDL号: MFCD00006475
• PubChem SID: 24849004; 46507790; 24878040; 160966207
• PubChem CID: 78607

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -5.2011404
• LogD (pH = 7.4): -3.1269143
• Log P: 0.6842938
• 摩尔折射率: 52.2865 cm^3
• 极化性: 20.7646 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.48
• LOG S: -1.06
• 溶解度: 1.48e+01 g/l

分子性质

理化性质

• 熔点: 64 - 66°C; 64-66 °C(lit.); 64-66°C; 66-70°C
• 疏水性(logP): 0.733

安全信息

• 保存注意事项: IRRITANT; Irritant/Light Sensitive/Store at -20°C
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34; 36/37/38
• 安全公开号: 26-36; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Warning
• GHS危险声明: H314-H318; H315-H319-H335
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

药理学性质

• 相关基因信息: rat ... Grin2a(24409)

产品相关信息

• 纯度: 90%; 95%; 95+%; 97%; 98%; 99%
• 级别: technical grade
• Empirical Formula (Hill Notation): C10H20N2

详细说明

DrugBank - DB03056

Drug information: experimental

Sigma Aldrich - 534498

Application
药物化学试剂。7,8,9
Reactant for synthesis of: Arylthiadiazole H3 antagonists1 Water-soluble N-mustards as anticancer agents2 Antitubercular drugs3 Vasopressin1b receptor antagonists4 MDR modulators5 Selective Norepinephrine transporter inhibitors6
包装
10, 50 g in glass bottle

Sigma Aldrich - 150053

包装
1, 10 g in glass bottle
Application
Reactant for synthesis of: Arylthiadiazole H3 antagonists1 Water-soluble N-mustards as anticancer agents2 Antitubercular drugs3 Vasopressin1b receptor antagonists4 MDR modulators5 Selective Norepinephrine transporter inhibitors6