N-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 771572
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C18H25N3O3S/c1-12-8-13(2)17-14(9-12)10-15(18(22)19-17)11-21-6-4-16(5-7-21)20-25(3,23)24/h8-10,16,20H,4-7,11H2,1-3H3,(H,19,22)
• InChIKey: RCNASYAHEFYXIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide
• 别名: N-{1-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-4-yl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.530762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1411968
• LogD (pH = 7.4): 0.5424897
• Log P: 0.9725742
• 摩尔折射率: 101.6468 cm^3
• 极化性: 38.688595 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 3