N-[3-(methylamino)propyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 396816
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(CC(C(=O)NCCCNC)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CNCCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H35N5O/c1-22-9-3-10-24-21(27)19-4-2-13-26(17-19)20-7-14-25(15-8-20)16-18-5-11-23-12-6-18/h5-6,11-12,19-20,22H,2-4,7-10,13-17H2,1H3,(H,24,27)
• InChIKey: CPEVZXWUPXZJPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.118502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.836204
• LogD (pH = 7.4): -5.396594
• Log P: 0.06508417
• 摩尔折射率: 110.4315 cm^3
• 极化性: 43.228065 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -1.93
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8