N-(3-chloro-4-methylphenyl)-3-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-oxopropanamide

• ChemBase编号: 439208
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)CC(=O)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)CC(=O)Nc1ccc(c(c1)Cl)C)O)C
• InChI: InChI=1S/C20H29ClN2O3/c1-13(2)10-18(24)15-6-8-23(9-7-15)20(26)12-19(25)22-16-5-4-14(3)17(21)11-16/h4-5,11,13,15,18,24H,6-10,12H2,1-3H3,(H,22,25)
• InChIKey: BEWGTSKNTVMAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methylphenyl)-3-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3-chloro-4-methylphenyl)-3-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-oxopropanamide
• 别名: N-(3-chloro-4-methylphenyl)-3-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.310405
• Log P: 3.3104057
• 摩尔折射率: 105.3614 cm^3
• 极化性: 40.213356 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.113097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3104057

Provided by Chembridge

• Log P: 3.32
• LOG S: -4.81
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2