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

• ChemBase编号: 713178
• 分子式: C24H22F3N3O2
• 平均质量: 441.4455896
• 单一同位素质量: 441.16641162
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc3c(nccc3)cc2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H22F3N3O2/c25-24(26,27)20-5-1-3-17(12-20)14-30-15-19(7-9-22(30)31)23(32)29-13-16-6-8-21-18(11-16)4-2-10-28-21/h1-6,8,10-12,19H,7,9,13-15H2,(H,29,32)
• InChIKey: GBQOTDJKFIZPMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3321276
• LogD (pH = 7.4): 3.3679912
• Log P: 3.3684702
• 摩尔折射率: 113.6806 cm^3
• 极化性: 43.901405 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5