2-(4-methoxyphenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 403442
• 分子式: C25H31F3N2O2
• 平均质量: 448.5210496
• 单一同位素质量: 448.2337629
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cc3ccc(cc3)OC)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CC(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H31F3N2O2/c1-29(24(31)16-20-8-10-23(32-2)11-9-20)17-21-6-4-13-30(18-21)14-12-19-5-3-7-22(15-19)25(26,27)28/h3,5,7-11,15,21H,4,6,12-14,16-18H2,1-2H3
• InChIKey: PQCYIQFGBFMMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(4-methoxyphenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2967296
• LogD (pH = 7.4): 2.8746352
• Log P: 4.5136786
• 摩尔折射率: 120.956 cm^3
• 极化性: 45.573994 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 4.37
• LOG S: -5.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7