3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 491073
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)Cc1cc2c([nH]c1=O)cc(c(c2OC)OC)OC
• InChI: InChI=1S/C19H26N2O5/c1-24-16-8-15-14(17(25-2)18(16)26-3)7-13(19(23)20-15)10-21-6-4-5-12(9-21)11-22/h7-8,12,22H,4-6,9-11H2,1-3H3,(H,20,23)
• InChIKey: UYKKJSYQBFPTRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[3-(hydroxymethyl)piperidin-1-yl]methyl}-5,6,7-trimethoxyquinolin-2(1H)-one

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.43
• 极化表面积: 84.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.363034
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8593531
• LogD (pH = 7.4): -0.085258976
• Log P: 0.7678715
• 摩尔折射率: 100.9709 cm^3
• 极化性: 38.041607 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 6