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

• ChemBase编号: 422003
• 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(Cc2cc(c(cc2)O)OC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H29FN2O4/c1-28-19-5-4-17(20(23)12-19)14-25-9-8-24(15-18(25)7-10-26)13-16-3-6-21(27)22(11-16)29-2/h3-6,11-12,18,26-27H,7-10,13-15H2,1-2H3
• InChIKey: CIQNPFUEESQFMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.930756
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.42492056
• LogD (pH = 7.4): 2.0706418
• Log P: 2.439654
• 摩尔折射率: 111.215 cm^3
• 极化性: 42.898468 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: 3.16
• LOG S: -0.76
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6