1-(carbamoylmethyl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 525906
• 分子式: C16H19F4N3O2
• 平均质量: 361.3345728
• 单一同位素质量: 361.14133974
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C1CCN(CC(=O)N)CC1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-2-1-12(16(18,19)20)7-11(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: PXJHIKCHGQSECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-fluoro-5-(trifluoromethyl)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.268671
• 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: 31.076946 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: 0.76
• LOG S: -2.48
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6