piperidine-4-carboxamide

• ChemBase编号: 67415
• 分子式: C6H12N2O
• 平均质量: 128.17228
• 单一同位素质量: 128.09496301
• SMILES: N1CCC(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1CCNCC1
• InChI: InChI=1S/C6H12N2O/c7-6(9)5-1-3-8-4-2-5/h5,8H,1-4H2,(H2,7,9)
• InChIKey: DPBWFNDFMCCGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: piperidine-4-carboxamide
• IUPAC传统名: piperidine-4-carboxamide
• 别名: 哌啶-4-甲酰胺; 异哌啶基甲酰胺; 4-哌啶甲酰胺; 哌啶-4-甲酰胺; Piperidine-4-carboxamide; Hexahydroisonicotinamide; 4-Piperidinecarboxamide; Isonipecotamide; HEXAHYDROISONICOTINAMIDE; Piperidine-4-carboxamide; Isonipecotamide; 4-Piperidinecarboxamide; 4-(Aminocarbonyl)piperidine; 4-Carbamoylpiperidine; 4-Carboxamidopiperidine; 4-Piperidylcarboxamide; NSC 82318; Piperidine-4-carboxylic Acid Amide; Isonipecotamide

登记号

• CAS号: 39546-32-2
• EC号: 254-501-6
• MDL号: MFCD00038012
• Beilstein号: 112554
• PubChem SID: 162033150; 24895948
• PubChem CID: 3772

理论计算性质

• Acid pKa: 16.659435
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -4.1526823
• LogD (pH = 7.4): -3.5682623
• Log P: -0.9267104
• 摩尔折射率: 34.8975 cm^3
• 极化性: 13.794192 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 145-148 °C(lit.); 148-149°C; 148-151°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-37; 26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H12N2O

详细说明

MP Biomedicals - 05215541

MP Biomedicals Rare Chemical collection

Sigma Aldrich - I17907

包装
25, 100 g in poly bottle
Application
Reactant for synthesis of:
• Survival motor neuron (SMN) protein modulators1
• Diaminotriazine hNav1.7 inhibitors2
• Heteroalicyclic carboxamidines as inhibitors of inducible nitric oxide synthase3
• Orally available naphthyridine protein kinase D inhibitors4
• Phosphodiesterase 5 inhibitors5Reactant for identification of small molecular inhibitors of importin-β mediated nublear import6

Toronto Research Chemicals - I821800

Anesthetic, analgesic, antimicrobial and cooling agent for prevention or treatment of skin irritation.

参考文献

• Gaster, L.M., et al.: J. Med. Chem., 36, 4121 (1993)