N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 653810
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(CC1)(O)c1cccnc1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-21-17(25)13-4-5-15(20)16(11-13)23-18(26)24-9-6-19(27,7-10-24)14-3-2-8-22-12-14/h2-5,8,11-12,27H,6-7,9-10H2,1H3,(H,21,25)(H,23,26)
• InChIKey: NYJMZIMIHSNXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.905167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6972721
• LogD (pH = 7.4): 0.7509985
• Log P: 0.7517528
• 摩尔折射率: 104.2406 cm^3
• 极化性: 38.907314 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -2.39
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 3