8-chloro-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline

• ChemBase编号: 468761
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: N1(C2CN(Cc3nc4c(Cl)cccc4cc3)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C19H25ClN4/c1-22-9-11-24(12-10-22)17-7-8-23(14-17)13-16-6-5-15-3-2-4-18(20)19(15)21-16/h2-6,17H,7-14H2,1H3
• InChIKey: NBHJFVPVESZZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 8-chloro-2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.508482
• LogD (pH = 7.4): 1.3139199
• Log P: 2.5717797
• 摩尔折射率: 99.4404 cm^3
• 极化性: 40.397953 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 0.48
• LOG S: -1.12
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3