4-methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride

• ChemBase编号: 48998
• 分子式: C12H23ClN2O
• 平均质量: 246.77682
• 单一同位素质量: 246.14989105
• SMILES: C(=O)(N1CCC(CC1)C)C1CCNCC1.Cl
• Canonical SMILES: CC1CCN(CC1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c1-10-4-8-14(9-5-10)12(15)11-2-6-13-7-3-11;/h10-11,13H,2-9H2,1H3;1H
• InChIKey: MOSFGVQANDSOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride
• IUPAC传统名: 4-methyl-1-(piperidine-4-carbonyl)piperidine hydrochloride
• 别名: (4-methylpiperidino)(4-piperidinyl)methanone hydrochloride; (4-Methyl-1-piperidinyl)(4-piperidinyl)methanone hydrochloride; 4-methyl-1-(piperidin-4-ylcarbonyl)piperidine hydrochloride; (4-Methylpiperidin-1-yl)(piperidin-4-yl)methanone hydrochloride

登记号

• CAS号: 690632-27-0
• MDL号: MFCD06407989
• PubChem SID: 162053761
• PubChem CID: 2794690

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5679445
• LogD (pH = 7.4): -1.9835086
• Log P: 0.65802693
• 摩尔折射率: 61.3815 cm^3
• 极化性: 24.10781 Å^3
• 极化表面积: 32.34 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: 279 - 281°C
• 疏水性(logP): 0.112

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%; 95+%; 97%