7-fluoro-2-methyl-4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}quinoline

• ChemBase编号: 338350
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1CCN(CC1)CCN1CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)CCN1CCCC1)C
• InChI: InChI=1S/C21H27FN4O/c1-16-14-19(18-5-4-17(22)15-20(18)23-16)21(27)26-12-10-25(11-13-26)9-8-24-6-2-3-7-24/h4-5,14-15H,2-3,6-13H2,1H3
• InChIKey: QFINSYMHELRREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}quinoline
• 别名: 7-fluoro-2-methyl-4-({4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}carbonyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.431648
• LogD (pH = 7.4): -0.15753779
• Log P: 1.9745265
• 摩尔折射率: 105.2692 cm^3
• 极化性: 41.20157 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.56
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4