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

• ChemBase编号: 481753
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(ccc(c2)OC)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C22H29FN2O4/c1-28-19-5-6-22(27)17(11-19)13-24-8-9-25(18(15-24)7-10-26)14-16-3-4-20(29-2)12-21(16)23/h3-6,11-12,18,26-27H,7-10,13-15H2,1-2H3
• InChIKey: UJTMLRFZDCYWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-4-methoxyphenol
• IUPAC传统名: 2-({4-[(2-fluoro-4-methoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-4-methoxyphenol
• 别名: 2-{[4-(2-fluoro-4-methoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-4-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.234997
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.15453565
• LogD (pH = 7.4): 1.6027344
• Log P: 2.118659
• 摩尔折射率: 111.215 cm^3
• 极化性: 42.896317 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -1.14
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6