3-(1-methanesulfonylpiperidin-4-yl)-1-(2-methylquinolin-8-yl)urea

• ChemBase编号: 600403
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c3nc(ccc3ccc2)C)CC1)C
• Canonical SMILES: O=C(Nc1cccc2c1nc(C)cc2)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22N4O3S/c1-12-6-7-13-4-3-5-15(16(13)18-12)20-17(22)19-14-8-10-21(11-9-14)25(2,23)24/h3-7,14H,8-11H2,1-2H3,(H2,19,20,22)
• InChIKey: ONPPSFVXQHRSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-4-yl)-1-(2-methylquinolin-8-yl)urea
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-4-yl)-1-(2-methylquinolin-8-yl)urea
• 别名: N-(2-methylquinolin-8-yl)-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.870451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12508723
• LogD (pH = 7.4): 0.13866062
• Log P: 0.13885082
• 摩尔折射率: 96.3305 cm^3
• 极化性: 38.517044 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.12
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 2