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

• ChemBase编号: 318910
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N2O/c22-20-8-4-7-18(21(20)23)15-24-12-13-25(19(16-24)10-14-26)11-9-17-5-2-1-3-6-17/h1-8,19,26H,9-16H2
• InChIKey: UYDGVBPSHMIHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(2-phenylethyl)-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): 0.71765184
• LogD (pH = 7.4): 2.4849682
• Log P: 3.4899251
• 摩尔折射率: 101.2791 cm^3
• 极化性: 38.66178 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -2.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7