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

• ChemBase编号: 546508
• 分子式: C21H27FN2O3
• 平均质量: 374.4490832
• 单一同位素质量: 374.20057095
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c(O)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1ccccc1O
• InChI: InChI=1S/C21H27FN2O3/c1-27-19-7-6-16(20(22)12-19)14-24-10-9-23(15-18(24)8-11-25)13-17-4-2-3-5-21(17)26/h2-7,12,18,25-26H,8-11,13-15H2,1H3
• InChIKey: RDHTYHHYJFFHNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.108729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.26246005
• LogD (pH = 7.4): 1.4493688
• Log P: 1.9629211
• 摩尔折射率: 104.7518 cm^3
• 极化性: 40.368073 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: 3.26
• LOG S: -1.12
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6