1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 816369
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: C(c1cc(cc(c1)CNC(=O)C1CCN(CC1)C1CCCC1)F)(F)(F)F
• Canonical SMILES: Fc1cc(CNC(=O)C2CCN(CC2)C2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H24F4N2O/c20-16-10-13(9-15(11-16)19(21,22)23)12-24-18(26)14-5-7-25(8-6-14)17-3-1-2-4-17/h9-11,14,17H,1-8,12H2,(H,24,26)
• InChIKey: NBVMBLDTQCRGJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-cyclopentyl-N-[3-fluoro-5-(trifluoromethyl)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.498563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.32916757
• LogD (pH = 7.4): 1.3130114
• Log P: 3.779739
• 摩尔折射率: 92.3048 cm^3
• 极化性: 34.473778 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.73
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5