1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 463925
• 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)C2CN(CC(=O)N)CCC2)cc1)F)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H19F4N3O2/c17-13-6-12(16(18,19)20)4-3-10(13)7-22-15(25)11-2-1-5-23(8-11)9-14(21)24/h3-4,6,11H,1-2,5,7-9H2,(H2,21,24)(H,22,25)
• InChIKey: PFMYDXAFBCRFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-fluoro-4-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.248255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.80702996
• LogD (pH = 7.4): 0.8571876
• Log P: 1.2519853
• 摩尔折射率: 83.6444 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: 0.71
• LOG S: -2.44
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6