N-(2,4-dimethylphenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropanamide

• ChemBase编号: 326255
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N1C(CCO)CCCC1)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: OCCC1CCCCN1C(=O)CC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H26N2O3/c1-13-6-7-16(14(2)11-13)19-17(22)12-18(23)20-9-4-3-5-15(20)8-10-21/h6-7,11,15,21H,3-5,8-10,12H2,1-2H3,(H,19,22)
• InChIKey: YMTHQJPIUOAVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropanamide
• 别名: N-(2,4-dimethylphenyl)-3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.169997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.050428
• LogD (pH = 7.4): 2.0504272
• Log P: 2.050428
• 摩尔折射率: 91.933 cm^3
• 极化性: 34.573948 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5