N-(6-chloropyridin-3-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 536059
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1cnc(Cl)cc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C16H17ClN4O2/c17-14-4-3-13(11-19-14)20-15(22)21-8-5-16(23,6-9-21)12-2-1-7-18-10-12/h1-4,7,10-11,23H,5-6,8-9H2,(H,20,22)
• InChIKey: RSJNIXLVJVEZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-chloropyridin-3-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-chloropyridin-3-yl)-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-(6-chloropyridin-3-yl)-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.109885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6254585
• LogD (pH = 7.4): 0.6791917
• Log P: 0.6799412
• 摩尔折射率: 89.1699 cm^3
• 极化性: 33.36475 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.28
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2