6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-4-methylquinolin-2-amine

• ChemBase编号: 846052
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: S(=O)(=O)(N1CCC(Nc2nc3c(c(c2)C)cc(cc3)CC)CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N3O2S/c1-4-14-5-6-17-16(12-14)13(2)11-18(20-17)19-15-7-9-21(10-8-15)24(3,22)23/h5-6,11-12,15H,4,7-10H2,1-3H3,(H,19,20)
• InChIKey: HFVRRIBGFZDEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-4-methylquinolin-2-amine
• IUPAC传统名: 6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-4-methylquinolin-2-amine
• 别名: 6-ethyl-4-methyl-N-[1-(methylsulfonyl)piperidin-4-yl]quinolin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1515267
• LogD (pH = 7.4): 2.3066514
• Log P: 2.4182868
• 摩尔折射率: 98.4933 cm^3
• 极化性: 39.07108 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3