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

• ChemBase编号: 464614
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: c1(CN2CC(N(Cc3ccc(F)cc3)CC2)CCO)c(O)cccc1OC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1c(O)cccc1OC
• InChI: InChI=1S/C21H27FN2O3/c1-27-21-4-2-3-20(26)19(21)15-23-10-11-24(18(14-23)9-12-25)13-16-5-7-17(22)8-6-16/h2-8,18,25-26H,9-15H2,1H3
• InChIKey: LEAYDETUDSDRSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.930209
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.031137664
• LogD (pH = 7.4): 1.7025038
• Log P: 2.0655067
• 摩尔折射率: 104.7518 cm^3
• 极化性: 40.368713 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: 3.3
• LOG S: -1.65
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6