1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 837504
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c24-14-20-6-1-7-22(27-20)28-12-8-21(9-13-28)29-11-3-5-19(17-29)23(30)26-16-18-4-2-10-25-15-18/h1-2,4,6-7,10,15,19,21H,3,5,8-9,11-13,16-17H2,(H,26,30)
• InChIKey: DWHLVAPUVNBSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-cyanopyridin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.244406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5810229
• LogD (pH = 7.4): -0.26323226
• Log P: 1.8793796
• 摩尔折射率: 116.8464 cm^3
• 极化性: 44.475502 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: 0.81
• LOG S: -1.81
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5