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

• ChemBase编号: 547574
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(c(cc(n1)CN1CCN(C(=O)C3OCCC3)CC1)O)c(ccc2C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C)C1CCCO1
• InChI: InChI=1S/C21H27N3O3/c1-14-5-6-15(2)20-19(14)17(25)12-16(22-20)13-23-7-9-24(10-8-23)21(26)18-4-3-11-27-18/h5-6,12,18H,3-4,7-11,13H2,1-2H3,(H,22,25)
• InChIKey: WZKQHEYPTPDYPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethyl-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 5,8-dimethyl-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 5,8-dimethyl-2-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.354652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1897218
• LogD (pH = 7.4): 2.390856
• Log P: 2.3946927
• 摩尔折射率: 104.1241 cm^3
• 极化性: 41.45517 Å^3
• 极化表面积: 65.9 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: 1.98
• LOG S: -3.58
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3