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

• ChemBase编号: 335137
• 分子式: C20H30F2N2O
• 平均质量: 352.4618064
• 单一同位素质量: 352.23262003
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)CC1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H30F2N2O/c21-19-8-4-7-17(20(19)22)14-23-10-11-24(18(15-23)9-12-25)13-16-5-2-1-3-6-16/h4,7-8,16,18,25H,1-3,5-6,9-15H2
• InChIKey: JAHKSTJLHJGSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(2,3-difluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(2,3-difluorophenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclohexylmethyl)-4-(2,3-difluorobenzyl)-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): 0.29790524
• LogD (pH = 7.4): 1.7812332
• Log P: 3.591074
• 摩尔折射率: 97.6565 cm^3
• 极化性: 37.634007 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: 4.86
• LOG S: -2.43
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6