2-[1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 834839
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: N1(C(CN(Cc2c(C(F)(F)F)cccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O/c1-24-9-6-17(7-10-24)26-12-11-25(15-18(26)8-13-27)14-16-4-2-3-5-19(16)20(21,22)23/h2-5,17-18,27H,6-15H2,1H3
• InChIKey: JYOWVVHEDJPJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[2-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.91568
• LogD (pH = 7.4): 0.07916095
• Log P: 2.0960417
• 摩尔折射率: 102.9035 cm^3
• 极化性: 38.968063 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -1.15
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5