2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide

• ChemBase编号: 517439
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: S(=O)(=O)(N1CC(CNC(=O)Nc2ccc(CC(=O)NC)cc2)CCC1)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)NC(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H26N4O4S/c1-18-16(22)10-13-5-7-15(8-6-13)20-17(23)19-11-14-4-3-9-21(12-14)26(2,24)25/h5-8,14H,3-4,9-12H2,1-2H3,(H,18,22)(H2,19,20,23)
• InChIKey: LALOKYIMIPTENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• IUPAC传统名: 2-[4-({[(1-methanesulfonylpiperidin-3-yl)methyl]carbamoyl}amino)phenyl]-N-methylacetamide
• 别名: N-methyl-2-(4-{[({[1-(methylsulfonyl)piperidin-3-yl]methyl}amino)carbonyl]amino}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.567164
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5935348
• LogD (pH = 7.4): -0.59353507
• Log P: -0.59353477
• 摩尔折射率: 100.5634 cm^3
• 极化性: 38.77219 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -3.09
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5