2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-8-fluoroquinolin-4-ol

• ChemBase编号: 623037
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Oc1cc(CN2CCN(CC2)C2Cc3c(C2)cccc3)nc2c1cccc2F
• InChI: InChI=1S/C23H24FN3O/c24-21-7-3-6-20-22(28)14-18(25-23(20)21)15-26-8-10-27(11-9-26)19-12-16-4-1-2-5-17(16)13-19/h1-7,14,19H,8-13,15H2,(H,25,28)
• InChIKey: CEFKXVSNHYMWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-8-fluoroquinolin-4-ol
• IUPAC传统名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-8-fluoroquinolin-4-ol
• 别名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methyl}-8-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.982921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.095816
• LogD (pH = 7.4): 2.849439
• Log P: 3.7960978
• 摩尔折射率: 108.5946 cm^3
• 极化性: 42.97805 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.96
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3