N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 387635
• 分子式: C22H22F4N2O3
• 平均质量: 438.4152928
• 单一同位素质量: 438.15665545
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(C(F)(F)F)cc(c2)F)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F4N2O3/c1-31-19-5-3-2-4-15(19)12-28-13-16(6-7-20(28)29)21(30)27-11-14-8-17(22(24,25)26)10-18(23)9-14/h2-5,8-10,16H,6-7,11-13H2,1H3,(H,27,30)
• InChIKey: MIBWTVOLECAVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(2-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.340856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.195846
• LogD (pH = 7.4): 3.1958458
• Log P: 3.1958463
• 摩尔折射率: 106.4389 cm^3
• 极化性: 39.70189 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -5.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5