2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 399536
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(CN(Cc2nc3c(cc(cc3)F)cc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc2c(n1)ccc(c2)F
• InChI: InChI=1S/C22H26FN3O2/c1-16-2-6-21(28-16)15-26-10-9-25(14-20(26)8-11-27)13-19-5-3-17-12-18(23)4-7-22(17)24-19/h2-7,12,20,27H,8-11,13-15H2,1H3
• InChIKey: XHBSOWIPCGRDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(6-fluoroquinolin-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(6-fluoro-2-quinolinyl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41090232
• LogD (pH = 7.4): 2.1058187
• Log P: 2.5574965
• 摩尔折射率: 107.2474 cm^3
• 极化性: 42.48408 Å^3
• 极化表面积: 52.74 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: 3.54
• LOG S: -2.66
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6