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

• ChemBase编号: 392233
• 分子式: C20H30F3N3O
• 平均质量: 385.4669096
• 单一同位素质量: 385.23409726
• SMILES: N1(C(CN(CC1)Cc1ccc(C(F)(F)F)cc1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O/c1-24-9-6-18(7-10-24)26-12-11-25(15-19(26)8-13-27)14-16-2-4-17(5-3-16)20(21,22)23/h2-5,18-19,27H,6-15H2,1H3
• InChIKey: BTCZTEWQZFUVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(1-methylpiperidin-4-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-methyl-4-piperidinyl)-4-[4-(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): -3.3758857
• LogD (pH = 7.4): -0.20862839
• Log P: 2.0960417
• 摩尔折射率: 102.9035 cm^3
• 极化性: 38.968056 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: -1.58
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5