1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 762338
• 分子式: C19H25N3O5
• 平均质量: 375.4189
• 单一同位素质量: 375.17942092
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN1CCCC(C1)C(=O)N)c(=O)[nH]2
• InChI: InChI=1S/C19H25N3O5/c1-25-15-8-14-13(16(26-2)17(15)27-3)7-12(19(24)21-14)10-22-6-4-5-11(9-22)18(20)23/h7-8,11H,4-6,9-10H2,1-3H3,(H2,20,23)(H,21,24)
• InChIKey: IFGWPYTWJFVGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(5,6,7-trimethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[(5,6,7-trimethoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3843546
• LogD (pH = 7.4): -0.6153358
• Log P: 0.3697299
• 摩尔折射率: 102.5775 cm^3
• 极化性: 38.649055 Å^3
• 极化表面积: 103.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.95
• 极化表面积: 106.88 Å^2
• 可自由旋转的化学键: 6