2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 577348
• 分子式: C21H26F2N2O2
• 平均质量: 376.4401464
• 单一同位素质量: 376.19623452
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C21H26F2N2O2/c1-27-20-6-7-21(23)17(12-20)14-24-9-10-25(19(15-24)8-11-26)13-16-2-4-18(22)5-3-16/h2-7,12,19,26H,8-11,13-15H2,1H3
• InChIKey: PNFTUSFSDUVSMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-fluorobenzyl)-4-(2-fluoro-5-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.029817
• LogD (pH = 7.4): 2.6764464
• Log P: 3.0435927
• 摩尔折射率: 102.9873 cm^3
• 极化性: 39.42988 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -2.05
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6