N-[1-(5,8-dimethoxy-4-methylquinolin-2-yl)piperidin-4-yl]methanesulfonamide

• ChemBase编号: 505008
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: n1c2c(c(cc1N1CCC(NS(=O)(=O)C)CC1)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1CCC(CC1)NS(=O)(=O)C)OC
• InChI: InChI=1S/C18H25N3O4S/c1-12-11-16(21-9-7-13(8-10-21)20-26(4,22)23)19-18-15(25-3)6-5-14(24-2)17(12)18/h5-6,11,13,20H,7-10H2,1-4H3
• InChIKey: QVPGNHYOFAYHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5,8-dimethoxy-4-methylquinolin-2-yl)piperidin-4-yl]methanesulfonamide
• IUPAC传统名: N-[1-(5,8-dimethoxy-4-methylquinolin-2-yl)piperidin-4-yl]methanesulfonamide
• 别名: N-[1-(5,8-dimethoxy-4-methyl-2-quinolinyl)-4-piperidinyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3003427
• LogD (pH = 7.4): 1.5520917
• Log P: 1.556544
• 摩尔折射率: 101.1156 cm^3
• 极化性: 40.51545 Å^3
• 极化表面积: 80.76 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: 1.03
• LOG S: -2.85
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 4