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

• ChemBase编号: 737776
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1cccnc1
• InChI: InChI=1S/C23H31N5O/c29-23(26-16-19-4-1-9-24-14-19)21-6-3-11-28(18-21)22-7-12-27(13-8-22)17-20-5-2-10-25-15-20/h1-2,4-5,9-10,14-15,21-22H,3,6-8,11-13,16-18H2,(H,26,29)
• InChIKey: ZYJCLYPJTIEXAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.46373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.770438
• LogD (pH = 7.4): -1.8269892
• Log P: 0.8763285
• 摩尔折射率: 115.2974 cm^3
• 极化性: 44.868893 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.13
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6