5,8-dimethyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 394333
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(c(cc(n1)CN1CCN(CC1)C1CCNC1)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1CCN(CC1)C1CNCC1)cc2O)C
• InChI: InChI=1S/C20H28N4O/c1-14-3-4-15(2)20-19(14)18(25)11-16(22-20)13-23-7-9-24(10-8-23)17-5-6-21-12-17/h3-4,11,17,21H,5-10,12-13H2,1-2H3,(H,22,25)
• InChIKey: FNZLJMGOCYEHRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.208933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9555341
• LogD (pH = 7.4): -0.6618109
• Log P: 1.5658255
• 摩尔折射率: 101.4042 cm^3
• 极化性: 40.813747 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: 1.59
• LOG S: -2.03
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3