2-(3-chlorophenyl)-7-fluoro-3-[(4-methylpiperazin-1-yl)methyl]quinoline

• ChemBase编号: 395108
• 分子式: C21H21ClFN3
• 平均质量: 369.8629432
• 单一同位素质量: 369.14080359
• SMILES: n1c(c(cc2c1cc(cc2)F)CN1CCN(CC1)C)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCN(CC1)Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C21H21ClFN3/c1-25-7-9-26(10-8-25)14-17-11-15-5-6-19(23)13-20(15)24-21(17)16-3-2-4-18(22)12-16/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: POSLHEMEWDPCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-7-fluoro-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• IUPAC传统名: 2-(3-chlorophenyl)-7-fluoro-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• 别名: 2-(3-chlorophenyl)-7-fluoro-3-[(4-methyl-1-piperazinyl)methyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8187243
• LogD (pH = 7.4): 3.57049
• Log P: 4.6992393
• 摩尔折射率: 104.3575 cm^3
• 极化性: 42.812595 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.75
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3