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

• ChemBase编号: 824634
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccc(c1O)OC
• InChI: InChI=1S/C21H27FN2O3/c1-27-20-8-4-6-17(21(20)26)13-23-10-11-24(18(15-23)9-12-25)14-16-5-2-3-7-19(16)22/h2-8,18,25-26H,9-15H2,1H3
• InChIKey: WTWDTQCGQRDBLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.283803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0510375
• LogD (pH = 7.4): 1.7098823
• Log P: 2.2930486
• 摩尔折射率: 104.7518 cm^3
• 极化性: 40.369816 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.05
• LOG S: -1.1
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6