N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 602589
• 分子式: C22H27F3N2O2
• 平均质量: 408.4571896
• 单一同位素质量: 408.20246277
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCC1=CCCCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C22H27F3N2O2/c23-22(24,25)19-8-4-7-17(13-19)14-27-15-18(9-10-20(27)28)21(29)26-12-11-16-5-2-1-3-6-16/h4-5,7-8,13,18H,1-3,6,9-12,14-15H2,(H,26,29)
• InChIKey: BRTJBEPJKOTAIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.3221
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.561661
• LogD (pH = 7.4): 3.5616612
• Log P: 3.5616612
• 摩尔折射率: 106.4197 cm^3
• 极化性: 39.69264 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.75
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6