N-benzyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide

• ChemBase编号: 672351
• 分子式: C22H24F3N3O2
• 平均质量: 419.4400696
• 单一同位素质量: 419.18206168
• SMILES: C(=O)(N1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C22H24F3N3O2/c23-22(24,25)19-10-4-9-18(12-19)20(29)26-14-17-8-5-11-28(15-17)21(30)27-13-16-6-2-1-3-7-16/h1-4,6-7,9-10,12,17H,5,8,11,13-15H2,(H,26,29)(H,27,30)
• InChIKey: SJHDZCUEKJKBHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-({[3-(trifluoromethyl)phenyl]formamido}methyl)piperidine-1-carboxamide
• 别名: N-benzyl-3-({[3-(trifluoromethyl)benzoyl]amino}methyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.421033
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2958717
• LogD (pH = 7.4): 3.2958722
• Log P: 3.2958722
• 摩尔折射率: 108.6343 cm^3
• 极化性: 40.14608 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.86
• LOG S: -7.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5