3-[1-(6,7-dimethoxy-4-methylquinolin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 749355
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CC(CCC(=O)N)CCC1
• Canonical SMILES: COc1cc2nc(cc(c2cc1OC)C)N1CCCC(C1)CCC(=O)N
• InChI: InChI=1S/C20H27N3O3/c1-13-9-20(23-8-4-5-14(12-23)6-7-19(21)24)22-16-11-18(26-3)17(25-2)10-15(13)16/h9-11,14H,4-8,12H2,1-3H3,(H2,21,24)
• InChIKey: KQMBSQFYXAEAIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6,7-dimethoxy-4-methylquinolin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-[1-(6,7-dimethoxy-4-methylquinolin-2-yl)piperidin-3-yl]propanamide
• 别名: 3-[1-(6,7-dimethoxy-4-methylquinolin-2-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 16.265005
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5565747
• LogD (pH = 7.4): 2.8146985
• Log P: 3.0087726
• 摩尔折射率: 101.9922 cm^3
• 极化性: 40.081573 Å^3
• 极化表面积: 77.68 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: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.7
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6