2-(4-fluorophenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 458944
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCCC1)Nc1c(cc(C(=O)NC)cc1)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)C)NC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-14-13-16(20(26)23-2)8-11-18(14)24-21(27)25-12-4-3-5-19(25)15-6-9-17(22)10-7-15/h6-11,13,19H,3-5,12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: MSMFLPALSKJJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[2-methyl-4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(4-fluorophenyl)-N-{2-methyl-4-[(methylamino)carbonyl]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.901368
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6898084
• LogD (pH = 7.4): 3.6898074
• Log P: 3.6898088
• 摩尔折射率: 105.0486 cm^3
• 极化性: 38.677643 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3