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

• ChemBase编号: 371454
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H26F2N2O/c19-17-7-3-4-14(18(17)20)12-21-9-10-22(15-5-1-2-6-15)16(13-21)8-11-23/h3-4,7,15-16,23H,1-2,5-6,8-13H2
• InChIKey: QTUNXCLSNCQLLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[(2,3-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[(2,3-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclopentyl-4-(2,3-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): -0.3709341
• LogD (pH = 7.4): 1.2212085
• Log P: 2.8314927
• 摩尔折射率: 88.3247 cm^3
• 极化性: 33.961872 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: 3.59
• LOG S: -1.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5