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

• ChemBase编号: 865792
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C23H27FN4O/c1-17-3-2-4-20(25-17)15-28-11-10-27(16-22(28)9-12-29)14-21-7-5-18-13-19(24)6-8-23(18)26-21/h2-8,13,22,29H,9-12,14-16H2,1H3
• InChIKey: BOQVRPNILLVDAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6271756
• LogD (pH = 7.4): 2.1053596
• Log P: 2.2928581
• 摩尔折射率: 111.6192 cm^3
• 极化性: 44.730835 Å^3
• 极化表面积: 52.49 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.75
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6