2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 824018
• 分子式: C24H33FN2O4
• 平均质量: 432.5282232
• 单一同位素质量: 432.24243577
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C24H33FN2O4/c1-3-31-24-7-4-18(12-20(24)17-29)14-26-9-10-27(21(16-26)8-11-28)15-19-5-6-22(30-2)13-23(19)25/h4-7,12-13,21,28-29H,3,8-11,14-17H2,1-2H3
• InChIKey: SZHYSHOQILTSLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-(2-fluoro-4-methoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2255325
• LogD (pH = 7.4): 1.9071655
• Log P: 2.3326776
• 摩尔折射率: 120.7986 cm^3
• 极化性: 46.58206 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.39
• LOG S: -1.2
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7