N-[2-(piperidin-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 715620
• 分子式: C24H39N5O
• 平均质量: 413.59936
• 单一同位素质量: 413.31546089
• SMILES: N1(CC(C(=O)NCCN2CCCCC2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCCN1CCCCC1
• InChI: InChI=1S/C24H39N5O/c30-24(26-12-18-27-13-2-1-3-14-27)22-5-4-15-29(20-22)23-8-16-28(17-9-23)19-21-6-10-25-11-7-21/h6-7,10-11,22-23H,1-5,8-9,12-20H2,(H,26,30)
• InChIKey: QPXBENVFVVLVDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-piperidin-1-ylethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.054708
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.155511
• LogD (pH = 7.4): -2.4571118
• Log P: 1.2385385
• 摩尔折射率: 123.0028 cm^3
• 极化性: 48.02698 Å^3
• 极化表面积: 51.71 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: 1.3
• LOG S: -2.02
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7