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

• ChemBase编号: 354195
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H25FN2O2/c21-18-5-1-17(2-6-18)14-23-11-10-22(15-19(23)9-12-24)13-16-3-7-20(25)8-4-16/h1-8,19,24-25H,9-15H2
• InChIKey: SUNRBEKTCCPVFA-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)phenol
• IUPAC传统名: 4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.504735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28339118
• LogD (pH = 7.4): 2.0447774
• Log P: 2.5910237
• 摩尔折射率: 98.2886 cm^3
• 极化性: 37.84525 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: 3.25
• LOG S: -1.21
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6