4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol

• ChemBase编号: 523529
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)OC)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C22H29FN2O4/c1-28-20-11-17(12-21(29-2)22(20)27)13-24-8-9-25(19(15-24)7-10-26)14-16-3-5-18(23)6-4-16/h3-6,11-12,19,26-27H,7-10,13-15H2,1-2H3
• InChIKey: OPZVIMGTFJLICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol
• IUPAC传统名: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethoxyphenol
• 别名: 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.332801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2642044
• LogD (pH = 7.4): 1.9628063
• Log P: 2.251209
• 摩尔折射率: 111.215 cm^3
• 极化性: 42.900715 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: 2.88
• LOG S: -1.09
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 6