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

• ChemBase编号: 856078
• 分子式: C22H28ClN5O
• 平均质量: 413.94362
• 单一同位素质量: 413.19823822
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(c2ncccc2Cl)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ncccc1Cl)NCc1cccnc1
• InChI: InChI=1S/C22H28ClN5O/c23-20-6-2-10-25-21(20)27-12-7-19(8-13-27)28-11-3-5-18(16-28)22(29)26-15-17-4-1-9-24-14-17/h1-2,4,6,9-10,14,18-19H,3,5,7-8,11-13,15-16H2,(H,26,29)
• InChIKey: NSCGFTQPUIVKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.939317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2436227
• LogD (pH = 7.4): 0.15841843
• Log P: 2.2414777
• 摩尔折射率: 116.3016 cm^3
• 极化性: 44.52611 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5