2-{[3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 412631
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: n1c(cc(c2c1cccc2)O)CN1CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C19H26N4O/c1-21-8-10-23(11-9-21)16-6-7-22(14-16)13-15-12-19(24)17-4-2-3-5-18(17)20-15/h2-5,12,16H,6-11,13-14H2,1H3,(H,20,24)
• InChIKey: SOINMBLPWXFPAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.294309
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.51936
• LogD (pH = 7.4): 0.40482223
• Log P: 1.3348305
• 摩尔折射率: 96.6165 cm^3
• 极化性: 39.12842 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.08
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3