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

• ChemBase编号: 322588
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: N1(C(CN(CC2CCCCC2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)CC1CCCCC1
• InChI: InChI=1S/C20H30F2N2O/c21-19-7-6-17(12-20(19)22)14-24-10-9-23(15-18(24)8-11-25)13-16-4-2-1-3-5-16/h6-7,12,16,18,25H,1-5,8-11,13-15H2
• InChIKey: BSJVWVMNZZASKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(cyclohexylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(cyclohexylmethyl)-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(cyclohexylmethyl)-1-(3,4-difluorobenzyl)-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): 0.2818561
• LogD (pH = 7.4): 1.7394122
• Log P: 3.591074
• 摩尔折射率: 97.6565 cm^3
• 极化性: 37.634148 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: 4.8
• LOG S: -2.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6