2-{1-cyclohexyl-4-[(3,5-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 641076
• 分子式: C19H28F2N2O
• 平均质量: 338.4352264
• 单一同位素质量: 338.21696997
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H28F2N2O/c20-16-10-15(11-17(21)12-16)13-22-7-8-23(19(14-22)6-9-24)18-4-2-1-3-5-18/h10-12,18-19,24H,1-9,13-14H2
• InChIKey: NHGXIAAIBRLDKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclohexyl-4-[(3,5-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclohexyl-4-[(3,5-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-cyclohexyl-4-(3,5-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): -0.051053073
• LogD (pH = 7.4): 1.3742715
• Log P: 3.2760613
• 摩尔折射率: 92.9257 cm^3
• 极化性: 35.79973 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: 4.22
• LOG S: -1.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5