2-[1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 852564
• 分子式: C20H31FN2O
• 平均质量: 334.4713432
• 单一同位素质量: 334.24204184
• SMILES: N1(C(CN(Cc2ccc(F)cc2)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H31FN2O/c21-19-8-6-18(7-9-19)14-22-11-12-23(20(16-22)10-13-24)15-17-4-2-1-3-5-17/h6-9,17,20,24H,1-5,10-16H2
• InChIKey: XVVMAEBFHXFQEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08793708
• LogD (pH = 7.4): 1.4421517
• Log P: 3.4483721
• 摩尔折射率: 97.4401 cm^3
• 极化性: 37.971176 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.79
• LOG S: -1.83
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6