2-(1-cyclopentyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 508796
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: N1(C(CN(Cc2cc(C(F)(F)F)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c20-19(21,22)16-5-3-4-15(12-16)13-23-9-10-24(17-6-1-2-7-17)18(14-23)8-11-25/h3-5,12,17-18,25H,1-2,6-11,13-14H2
• InChIKey: MPXVTRLBCRXHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-cyclopentyl-4-[3-(trifluoromethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1351778
• LogD (pH = 7.4): 1.6254467
• Log P: 3.4239373
• 摩尔折射率: 93.8656 cm^3
• 极化性: 35.60894 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 4.26
• LOG S: -2.19
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5