2-[4-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol

• ChemBase编号: 599317
• 分子式: C23H31FN2O4
• 平均质量: 418.5016432
• 单一同位素质量: 418.2267857
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2ccc(cc2)OCCO)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C23H31FN2O4/c1-29-22-7-4-19(23(24)14-22)16-26-10-9-25(17-20(26)8-11-27)15-18-2-5-21(6-3-18)30-13-12-28/h2-7,14,20,27-28H,8-13,15-17H2,1H3
• InChIKey: VDFRHWDFVBBTFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18499197
• LogD (pH = 7.4): 1.536257
• Log P: 2.0531175
• 摩尔折射率: 115.5264 cm^3
• 极化性: 44.749847 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: 3.02
• LOG S: -0.78
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 9