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

• ChemBase编号: 518193
• 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(Cc2cc(OCCO)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H31FN2O4/c1-29-21-6-5-19(23(24)14-21)16-26-9-8-25(17-20(26)7-10-27)15-18-3-2-4-22(13-18)30-12-11-28/h2-6,13-14,20,27-28H,7-12,15-17H2,1H3
• InChIKey: DBOILUUACFANBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethan-1-ol
• IUPAC传统名: 2-[3-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenoxy]ethanol
• 别名: 2-{1-(2-fluoro-4-methoxybenzyl)-4-[3-(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): -0.16941437
• LogD (pH = 7.4): 1.5476961
• Log P: 2.0531175
• 摩尔折射率: 115.5264 cm^3
• 极化性: 44.749878 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