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

• ChemBase编号: 596011
• 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(c2ncc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C23H28N6O/c24-14-18-6-7-22(26-15-18)28-12-8-21(9-13-28)29-11-3-4-19(17-29)23(30)27-16-20-5-1-2-10-25-20/h1-2,5-7,10,15,19,21H,3-4,8-9,11-13,16-17H2,(H,27,30)
• InChIKey: FEJICLDJWSZSRV-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-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(5-cyanopyridin-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(5-cyanopyridin-2-yl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.116639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8260825
• LogD (pH = 7.4): -0.53548694
• Log P: 1.5750012
• 摩尔折射率: 116.6962 cm^3
• 极化性: 44.47033 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