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

• ChemBase编号: 779137
• 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(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCN1CCCCC1
• InChI: InChI=1S/C24H39N5O/c30-24(26-11-17-27-12-2-1-3-13-27)22-7-5-14-29(20-22)23-8-15-28(16-9-23)19-21-6-4-10-25-18-21/h4,6,10,18,22-23H,1-3,5,7-9,11-17,19-20H2,(H,26,30)
• InChIKey: KSPHGHSUGSJJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.039888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0660667
• LogD (pH = 7.4): -2.4290807
• Log P: 1.2385385
• 摩尔折射率: 123.0028 cm^3
• 极化性: 48.02724 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