1-cycloheptyl-6-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 462367
• 分子式: C21H27F3N2O2
• 平均质量: 396.4464896
• 单一同位素质量: 396.20246277
• SMILES: N1(CC(C(=O)NCc2cc(C(F)(F)F)ccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O2/c22-21(23,24)17-7-5-6-15(12-17)13-25-20(28)16-10-11-19(27)26(14-16)18-8-3-1-2-4-9-18/h5-7,12,16,18H,1-4,8-11,13-14H2,(H,25,28)
• InChIKey: DBAATEXFHHZRFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.133096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7301815
• LogD (pH = 7.4): 3.7301817
• Log P: 3.7301817
• 摩尔折射率: 100.7619 cm^3
• 极化性: 38.11834 Å^3
• 极化表面积: 49.41 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: 4.35
• LOG S: -5.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4