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

• ChemBase编号: 371176
• 分子式: C24H28F4N2O
• 平均质量: 436.4855328
• 单一同位素质量: 436.21377641
• SMILES: C(c1cc(CCN2CCC(CN(C(=O)Cc3c(F)cccc3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)Cc1ccccc1F
• InChI: InChI=1S/C24H28F4N2O/c1-29(23(31)16-20-6-2-3-8-22(20)25)17-19-10-13-30(14-11-19)12-9-18-5-4-7-21(15-18)24(26,27)28/h2-8,15,19H,9-14,16-17H2,1H3
• InChIKey: ZMJHGJXMCHIIBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5986816
• LogD (pH = 7.4): 3.2157042
• Log P: 4.7724953
• 摩尔折射率: 114.808 cm^3
• 极化性: 42.762997 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7