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

• ChemBase编号: 374612
• 分子式: C22H34F3N3O
• 平均质量: 413.5200696
• 单一同位素质量: 413.26539738
• SMILES: N1(C(CN(Cc2c(C(F)(F)F)cccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H34F3N3O/c1-17(2)27-10-7-19(8-11-27)28-13-12-26(16-20(28)9-14-29)15-18-5-3-4-6-21(18)22(23,24)25/h3-6,17,19-20,29H,7-16H2,1-2H3
• InChIKey: OPLUVCTYYQQBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-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): -2.3691604
• LogD (pH = 7.4): 0.45436546
• Log P: 2.8694246
• 摩尔折射率: 112.0709 cm^3
• 极化性: 42.631317 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.78
• LOG S: -1.81
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5