2-{1-cyclopentyl-4-[(2,6-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 790280
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C(CN(Cc2c(F)cccc2F)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C18H26F2N2O/c19-17-6-3-7-18(20)16(17)13-21-9-10-22(14-4-1-2-5-14)15(12-21)8-11-23/h3,6-7,14-15,23H,1-2,4-5,8-13H2
• InChIKey: JBAWPGOSCVGGBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,6-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,6-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,6-difluorobenzyl)-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): -0.31141108
• LogD (pH = 7.4): 1.329191
• Log P: 2.8314927
• 摩尔折射率: 88.3247 cm^3
• 极化性: 33.96387 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 3.66
• LOG S: -1.75
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5