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

• ChemBase编号: 409288
• 分子式: C24H28F4N2O
• 平均质量: 436.4855328
• 单一同位素质量: 436.21377641
• SMILES: C(c1cc(CCN2CC(CN(C(=O)Cc3c(F)cccc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)Cc1ccccc1F
• InChI: InChI=1S/C24H28F4N2O/c1-29(23(31)15-20-8-2-3-10-22(20)25)16-19-7-5-12-30(17-19)13-11-18-6-4-9-21(14-18)24(26,27)28/h2-4,6,8-10,14,19H,5,7,11-13,15-17H2,1H3
• InChIKey: UTHPJHWGKYLLID-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-3-yl)methyl]acetamide
• IUPAC传统名: 2-(2-fluorophenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]acetamide
• 别名: 2-(2-fluorophenyl)-N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5971028
• LogD (pH = 7.4): 3.1750085
• Log P: 4.814052
• 摩尔折射率: 114.7092 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: -5.74
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7