6-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 848905
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)c2c([nH]c1)ccc(c2)OC)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: COc1ccc2c(c1)c(=O)c(c[nH]2)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C19H25N3O3/c1-22-9-3-4-13(12-22)7-8-20-19(24)16-11-21-17-6-5-14(25-2)10-15(17)18(16)23/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,20,24)(H,21,23)
• InChIKey: AACCEEKSLATUOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 6-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 6-methoxy-N-[2-(1-methylpiperidin-3-yl)ethyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8149447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.267733
• LogD (pH = 7.4): 0.33496654
• Log P: 0.6521581
• 摩尔折射率: 99.1452 cm^3
• 极化性: 37.17047 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5