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

• ChemBase编号: 609358
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C1CCNC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C19H26N4O/c1-14-2-3-18-17(10-14)19(24)11-15(21-18)13-22-6-8-23(9-7-22)16-4-5-20-12-16/h2-3,10-11,16,20H,4-9,12-13H2,1H3,(H,21,24)
• InChIKey: WEULMONYONXNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.124737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4768603
• LogD (pH = 7.4): -1.1530691
• Log P: 1.0062957
• 摩尔折射率: 96.363 cm^3
• 极化性: 39.047012 Å^3
• 极化表面积: 51.63 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: 2
• Log P: 1.13
• LOG S: -1.54
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3