3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase编号: 764576
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H23F2N3O/c1-13-5-3-6-14(2)19(13)24-20(26)25-10-4-7-16(12-25)23-15-8-9-17(21)18(22)11-15/h3,5-6,8-9,11,16,23H,4,7,10,12H2,1-2H3,(H,24,26)
• InChIKey: OBTXQFBLQNMQPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• 别名: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.794301
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3643136
• LogD (pH = 7.4): 4.3769097
• Log P: 4.377073
• 摩尔折射率: 101.4003 cm^3
• 极化性: 36.58816 Å^3
• 极化表面积: 44.37 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: 1
• 质子供体: 2
• Log P: 3.54
• LOG S: -5.42
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 3