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

• ChemBase编号: 504015
• 分子式: C22H22F4N2O2
• 平均质量: 422.4158928
• 单一同位素质量: 422.16174083
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccc(C(F)(F)F)cc1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H22F4N2O2/c23-19-4-2-1-3-16(19)13-28-14-17(7-10-20(28)29)21(30)27-12-11-15-5-8-18(9-6-15)22(24,25)26/h1-6,8-9,17H,7,10-14H2,(H,27,30)
• InChIKey: LZLUJFLUVHQBFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638165
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6421785
• LogD (pH = 7.4): 3.6421785
• Log P: 3.6421788
• 摩尔折射率: 104.7307 cm^3
• 极化性: 38.96168 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: 3.63
• LOG S: -5.68
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6