2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 653610
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C25H30FN3O2/c1-2-31-25-6-4-3-5-20(25)16-29-13-12-28(18-23(29)11-14-30)17-22-9-7-19-15-21(26)8-10-24(19)27-22/h3-10,15,23,30H,2,11-14,16-18H2,1H3
• InChIKey: MDIKGYXQBWMGSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-4-[(6-fluoroquinolin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-ethoxybenzyl)-4-[(6-fluoro-2-quinolinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4079541
• LogD (pH = 7.4): 3.0833614
• Log P: 3.4968252
• 摩尔折射率: 120.9186 cm^3
• 极化性: 48.225258 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.5
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6