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

• ChemBase编号: 742379
• 分子式: C22H29FN2O2
• 平均质量: 372.4762632
• 单一同位素质量: 372.2213064
• SMILES: N1(C(CN(Cc2cc(c(c(c2)C)O)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H29FN2O2/c1-16-11-19(12-17(2)22(16)27)13-24-8-9-25(21(15-24)7-10-26)14-18-3-5-20(23)6-4-18/h3-6,11-12,21,26-27H,7-10,13-15H2,1-2H3
• InChIKey: UWPKAFSVDQCXCB-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-dimethylphenol
• IUPAC传统名: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-2,6-dimethylphenol
• 别名: 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2,6-dimethylphenol

理论计算性质

JChem

• Acid pKa: 10.213728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1645836
• LogD (pH = 7.4): 2.9383454
• Log P: 3.7818394
• 摩尔折射率: 108.371 cm^3
• 极化性: 41.375683 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -1.94
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6