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

• ChemBase编号: 687512
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)F)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H26F2N2O/c19-15-6-5-14(18(20)11-15)12-21-8-9-22(16-3-1-2-4-16)17(13-21)7-10-23/h5-6,11,16-17,23H,1-4,7-10,12-13H2
• InChIKey: JCBOGDHWBYIXOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,4-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): -0.38779148
• LogD (pH = 7.4): 1.1878961
• Log P: 2.8314927
• 摩尔折射率: 88.3247 cm^3
• 极化性: 33.96402 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: -1.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5