N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 689073
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H24FN3O2/c1-15-2-7-18(23-14-15)20(26)9-12-24(13-10-20)19(25)22-11-8-16-3-5-17(21)6-4-16/h2-7,14,26H,8-13H2,1H3,(H,22,25)
• InChIKey: WJQFTAFESWPCCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9923413
• LogD (pH = 7.4): 2.1091979
• Log P: 2.1109314
• 摩尔折射率: 98.1555 cm^3
• 极化性: 37.420845 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4