1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 444765
• 分子式: C25H31N5O
• 平均质量: 417.54654
• 单一同位素质量: 417.25286064
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H31N5O/c26-15-21-6-1-2-7-22(21)18-29-13-9-24(10-14-29)30-12-4-8-23(19-30)25(31)28-17-20-5-3-11-27-16-20/h1-3,5-7,11,16,23-24H,4,8-10,12-14,17-19H2,(H,28,31)
• InChIKey: MMSNVUCMCMPKAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-cyanophenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2-cyanobenzyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.454993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1250975
• LogD (pH = 7.4): -0.6907097
• Log P: 1.9500972
• 摩尔折射率: 123.1759 cm^3
• 极化性: 47.600998 Å^3
• 极化表面积: 72.26 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: 1.35
• LOG S: -2.36
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 6