2-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-8-fluoroquinoline

• ChemBase编号: 504284
• 分子式: C23H22FN3O
• 平均质量: 375.4386832
• 单一同位素质量: 375.17469056
• SMILES: n1c(C(=O)N2CCN(C3Cc4c(C3)cccc4)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H22FN3O/c24-20-7-3-6-16-8-9-21(25-22(16)20)23(28)27-12-10-26(11-13-27)19-14-17-4-1-2-5-18(17)15-19/h1-9,19H,10-15H2
• InChIKey: JCHVQBFGZPMEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-8-fluoroquinoline
• IUPAC传统名: 2-[4-(2,3-dihydro-1H-inden-2-yl)piperazine-1-carbonyl]-8-fluoroquinoline
• 别名: 2-{[4-(2,3-dihydro-1H-inden-2-yl)-1-piperazinyl]carbonyl}-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0718515
• LogD (pH = 7.4): 3.6412172
• Log P: 3.9173546
• 摩尔折射率: 107.093 cm^3
• 极化性: 41.83798 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.5
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2