2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide

• ChemBase编号: 317056
• 分子式: C26H31F4N3O2
• 平均质量: 493.5368528
• 单一同位素质量: 493.23524013
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc(C(F)(F)F)ccc2)CC1)Cc1ccc(F)cc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C26H31F4N3O2/c1-31(2)17-24(34)32(3)23(15-18-7-9-22(27)10-8-18)19-11-13-33(14-12-19)25(35)20-5-4-6-21(16-20)26(28,29)30/h4-10,16,19,23H,11-15,17H2,1-3H3
• InChIKey: GLVVGROQCMCAFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-fluorophenyl)-1-{1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl}ethyl]-N-methylacetamide
• 别名: N~1~-(2-(4-fluorophenyl)-1-{1-[3-(trifluoromethyl)benzoyl]-4-piperidinyl}ethyl)-N~1~,N~2~,N~2~-trimethylglycinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9801221
• LogD (pH = 7.4): 3.617036
• Log P: 3.9704897
• 摩尔折射率: 128.127 cm^3
• 极化性: 47.57629 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6