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

• ChemBase编号: 460387
• 分子式: C20H23ClF2N2O
• 平均质量: 380.8592264
• 单一同位素质量: 380.14669749
• SMILES: N1(C(CN(Cc2c(Cl)cccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccccc1Cl
• InChI: InChI=1S/C20H23ClF2N2O/c21-18-4-2-1-3-16(18)13-24-8-9-25(17(14-24)7-10-26)12-15-5-6-19(22)20(23)11-15/h1-6,11,17,26H,7-10,12-14H2
• InChIKey: OGLMZDAFJFIBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chlorophenyl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chlorophenyl)methyl]-1-[(3,4-difluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chlorobenzyl)-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): 1.9375304
• LogD (pH = 7.4): 3.5181885
• Log P: 3.8053086
• 摩尔折射率: 101.3289 cm^3
• 极化性: 38.793327 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: 4.71
• LOG S: -2.67
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6