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

• ChemBase编号: 843856
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(c2nc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H28N6O/c24-15-19-7-3-8-22(27-19)28-13-9-21(10-14-28)29-12-4-5-18(17-29)23(30)26-16-20-6-1-2-11-25-20/h1-3,6-8,11,18,21H,4-5,9-10,12-14,16-17H2,(H,26,30)
• InChIKey: IXXZVUUMDKUXIN-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-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(6-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(6-cyanopyridin-2-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4424231
• LogD (pH = 7.4): -0.159153
• Log P: 1.9608516
• 摩尔折射率: 116.3242 cm^3
• 极化性: 44.47635 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