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

• ChemBase编号: 588230
• 分子式: C24H28FN3O
• 平均质量: 393.4970232
• 单一同位素质量: 393.22164075
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C24H28FN3O/c1-18-4-2-3-5-20(18)15-28-12-11-27(17-23(28)10-13-29)16-22-8-6-19-14-21(25)7-9-24(19)26-22/h2-9,14,23,29H,10-13,15-17H2,1H3
• InChIKey: MQPLSVVVXFMGFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0249135
• LogD (pH = 7.4): 2.7911458
• Log P: 3.81111
• 摩尔折射率: 114.748 cm^3
• 极化性: 45.64714 Å^3
• 极化表面积: 39.6 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: 1
• Log P: 4.32
• LOG S: -2.85
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6