3-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 848376
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: C(=O)(c1c(F)cccc1O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1c(O)cccc1F
• InChI: InChI=1S/C22H25FN2O3/c1-15-4-2-5-17(14-15)24-20(27)9-8-16-10-12-25(13-11-16)22(28)21-18(23)6-3-7-19(21)26/h2-7,14,16,26H,8-13H2,1H3,(H,24,27)
• InChIKey: JIJLZMZSFXECIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.398819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.408973
• LogD (pH = 7.4): 4.116122
• Log P: 4.414379
• 摩尔折射率: 108.0036 cm^3
• 极化性: 40.003513 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: 2.75
• LOG S: -3.77
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5