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

• ChemBase编号: 830827
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C(CN(CC1)C1CCCCC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)C1CCCCC1
• InChI: InChI=1S/C19H28F2N2O/c20-18-7-6-15(12-19(18)21)13-22-9-10-23(14-17(22)8-11-24)16-4-2-1-3-5-16/h6-7,12,16-17,24H,1-5,8-11,13-14H2
• InChIKey: SZWCNOMDBIDZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-cyclohexyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-cyclohexyl-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-cyclohexyl-1-(3,4-difluorobenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.023833018
• LogD (pH = 7.4): 1.4490916
• Log P: 3.2760613
• 摩尔折射率: 92.9257 cm^3
• 极化性: 35.7976 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
• Acid pKa: 15.921743
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 4.09
• LOG S: -2.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3