1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 558761
• 分子式: C16H19F4N3O2
• 平均质量: 361.3345728
• 单一同位素质量: 361.14133974
• SMILES: C(c1cc(c(CNC(=O)C2CCN(CC(=O)N)CC2)cc1)F)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-7-12(16(18,19)20)2-1-11(13)8-22-15(25)10-3-5-23(6-4-10)9-14(21)24/h1-2,7,10H,3-6,8-9H2,(H2,21,24)(H,22,25)
• InChIKey: ILNAOHYNWWAOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-fluoro-4-(trifluoromethyl)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268858
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.73982805
• LogD (pH = 7.4): 0.8245927
• Log P: 1.0960778
• 摩尔折射率: 83.7984 cm^3
• 极化性: 31.076906 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.25
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6