N-(4-chloro-3-methylphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 409206
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc(c(cc1)Cl)C
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc(c(c1)C)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-13-12-15(5-6-16(13)20)22-19(25)23-10-7-14(8-11-23)18(24)17-4-2-3-9-21-17/h2-6,9,12,14,18,24H,7-8,10-11H2,1H3,(H,22,25)
• InChIKey: LOONNKKPEDXKBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-(4-chloro-3-methylphenyl)-4-[hydroxy(pyridin-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.167029
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.971754
• LogD (pH = 7.4): 3.0204568
• Log P: 3.0211182
• 摩尔折射率: 99.4582 cm^3
• 极化性: 37.769726 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.48
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3