N-(3-hydroxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 568006
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(C(=O)N(CCCO)C)CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: OCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C21H34N4O2/c1-23(11-3-15-26)21(27)19-4-2-12-25(17-19)20-7-13-24(14-8-20)16-18-5-9-22-10-6-18/h5-6,9-10,19-20,26H,2-4,7-8,11-17H2,1H3
• InChIKey: KSDFBMMOCPFZBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(3-hydroxypropyl)-N-methyl-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.7245536
• LogD (pH = 7.4): -2.8019123
• Log P: -0.036938366
• 摩尔折射率: 108.8961 cm^3
• 极化性: 42.314133 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.96
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7