6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol

• ChemBase编号: 684701
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)CN1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-18-4-5-19-16(13-18)12-17(20(25)22-19)14-23-10-6-15(7-11-23)21(26)24-8-2-3-9-24/h4-5,12-13,15H,2-3,6-11,14H2,1H3,(H,22,25)
• InChIKey: UJXUQKVHZHCAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol
• IUPAC传统名: 6-methoxy-3-{[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-2-ol
• 别名: 6-methoxy-3-{[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.888004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8478216
• LogD (pH = 7.4): 0.77010244
• Log P: 2.2384698
• 摩尔折射率: 104.8181 cm^3
• 极化性: 41.59481 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.61
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4