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

• ChemBase编号: 520192
• 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)NCc4cnccc4)CCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c24-14-19-5-2-10-26-22(19)28-12-7-21(8-13-28)29-11-3-6-20(17-29)23(30)27-16-18-4-1-9-25-15-18/h1-2,4-5,9-10,15,20-21H,3,6-8,11-13,16-17H2,(H,27,30)
• InChIKey: WNXJBTQHTRJGFG-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-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-cyanopyridin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.87472
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9482942
• LogD (pH = 7.4): -0.5718343
• Log P: 1.4935293
• 摩尔折射率: 117.2184 cm^3
• 极化性: 44.471436 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