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

• ChemBase编号: 636621
• 分子式: C19H29FN2O
• 平均质量: 320.4447632
• 单一同位素质量: 320.22639178
• SMILES: N1(C(CN(CC1)C1CCCCC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)C1CCCCC1
• InChI: InChI=1S/C19H29FN2O/c20-17-8-6-16(7-9-17)14-21-11-12-22(15-19(21)10-13-23)18-4-2-1-3-5-18/h6-9,18-19,23H,1-5,10-15H2
• InChIKey: SHGPNRRTUNCQBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19269012
• LogD (pH = 7.4): 1.2357934
• Log P: 3.1333594
• 摩尔折射率: 92.7093 cm^3
• 极化性: 36.12885 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: 4.02
• LOG S: -2.11
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 5