N-(3-carbamoyl-4-fluorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 699386
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1cc(C(=O)N)c(cc1)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1ccc(c(c1)C(=O)N)F
• InChI: InChI=1S/C19H21FN4O3/c1-12-2-5-16(22-11-12)19(27)6-8-24(9-7-19)18(26)23-13-3-4-15(20)14(10-13)17(21)25/h2-5,10-11,27H,6-9H2,1H3,(H2,21,25)(H,23,26)
• InChIKey: PWHRUZVTVJPQCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-fluorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-fluorophenyl)-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-fluorophenyl]-4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.38422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8474158
• LogD (pH = 7.4): 0.96427506
• Log P: 0.96600574
• 摩尔折射率: 99.4247 cm^3
• 极化性: 36.633434 Å^3
• 极化表面积: 108.55 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: 4
• 质子供体: 3
• Log P: 0.09
• LOG S: -3.3
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 3