N-(3-chlorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 670862
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O2/c1-13-5-6-16(20-12-13)18(24)7-9-22(10-8-18)17(23)21-15-4-2-3-14(19)11-15/h2-6,11-12,24H,7-10H2,1H3,(H,21,23)
• InChIKey: PEMUFVKFZINFAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chlorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-chlorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-(3-chlorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.920075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4581182
• LogD (pH = 7.4): 2.5749738
• Log P: 2.576708
• 摩尔折射率: 94.9347 cm^3
• 极化性: 35.936962 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.63
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2