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

• ChemBase编号: 483651
• 分子式: C20H30F3N3
• 平均质量: 369.4675096
• 单一同位素质量: 369.23918264
• SMILES: C(c1c(CN2CCC(C(N3CCN(CC3)C)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C20H30F3N3/c1-16(26-13-11-24(2)12-14-26)17-7-9-25(10-8-17)15-18-5-3-4-6-19(18)20(21,22)23/h3-6,16-17H,7-15H2,1-2H3
• InChIKey: WIOQGDXWEBUWLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1694076
• LogD (pH = 7.4): 0.79640496
• Log P: 3.5435925
• 摩尔折射率: 101.3124 cm^3
• 极化性: 38.311573 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.12
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5