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

• ChemBase编号: 711003
• 分子式: C24H30F3N3O
• 平均质量: 433.5097096
• 单一同位素质量: 433.23409726
• SMILES: C(c1ccc(CN2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O/c1-31-23-7-3-2-6-22(23)30-15-13-29(14-16-30)21-5-4-12-28(18-21)17-19-8-10-20(11-9-19)24(25,26)27/h2-3,6-11,21H,4-5,12-18H2,1H3
• InChIKey: XSFSFULODWJHPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5686222
• LogD (pH = 7.4): 3.261223
• Log P: 4.857269
• 摩尔折射率: 118.8165 cm^3
• 极化性: 44.52035 Å^3
• 极化表面积: 18.95 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: 0
• Log P: 4.67
• LOG S: -4.29
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4