1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 394468
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: N1(C(=O)CCC(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-32-21-9-4-18(5-10-21)13-15-29-16-19(6-11-22(29)30)23(31)28-14-12-17-2-7-20(8-3-17)24(25,26)27/h2-5,7-10,19H,6,11-16H2,1H3,(H,28,31)
• InChIKey: VVEQDMDCWWACAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-{2-[4-(trifluoromethyl)phenyl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.181384
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6304667
• LogD (pH = 7.4): 3.6304667
• Log P: 3.6304667
• 摩尔折射率: 115.7325 cm^3
• 极化性: 43.56943 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.59
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7