1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 528865
• 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(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H28N6O/c24-13-18-5-6-22(26-15-18)28-11-7-21(8-12-28)29-10-2-4-20(17-29)23(30)27-16-19-3-1-9-25-14-19/h1,3,5-6,9,14-15,20-21H,2,4,7-8,10-12,16-17H2,(H,27,30)
• InChIKey: BFDSMSMTJYKQBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-cyanopyridin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.235088
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9647698
• LogD (pH = 7.4): -0.6395707
• Log P: 1.4935293
• 摩尔折射率: 117.2184 cm^3
• 极化性: 44.469482 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: 1.22
• LOG S: -2.16
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 5