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

• ChemBase编号: 607052
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• 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/C21H23FN4O/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/h2-7,14-15H,8-13H2,1H3
• InChIKey: CDGPKTUOORBBIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88695365
• LogD (pH = 7.4): 2.4153836
• Log P: 2.6553657
• 摩尔折射率: 103.4536 cm^3
• 极化性: 40.258675 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4