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

• ChemBase编号: 706731
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(C2CN(Cc3c4c(ncc3)cccc4)CC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H26N4/c1-21-10-12-23(13-11-21)17-7-9-22(15-17)14-16-6-8-20-19-5-3-2-4-18(16)19/h2-6,8,17H,7,9-15H2,1H3
• InChIKey: YGMHZUQEPUNICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline
• IUPAC传统名: 4-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinoline
• 别名: 4-{[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): -3.6495366
• LogD (pH = 7.4): -0.6736552
• Log P: 1.8862633
• 摩尔折射率: 95.1578 cm^3
• 极化性: 38.575314 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: 0.24
• LOG S: -0.66
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 3