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

• ChemBase编号: 580600
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H28N6O/c24-15-18-5-3-11-26-22(18)28-13-8-21(9-14-28)29-12-4-6-19(17-29)23(30)27-16-20-7-1-2-10-25-20/h1-3,5,7,10-11,19,21H,4,6,8-9,12-14,16-17H2,(H,27,30)
• InChIKey: DHOZMURYLFYWBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.756256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.808956
• LogD (pH = 7.4): -0.46773297
• Log P: 1.5750012
• 摩尔折射率: 116.6962 cm^3
• 极化性: 44.47228 Å^3
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.95
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5