N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide

• ChemBase编号: 514493
• 分子式: C16H22ClN3O4S
• 平均质量: 387.88158
• 单一同位素质量: 387.10195488
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CC(=O)Nc2cc(ccc2C)Cl)CC1)C
• Canonical SMILES: O=C(CC(=O)Nc1cc(Cl)ccc1C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O4S/c1-11-3-4-12(17)9-14(11)19-16(22)10-15(21)18-13-5-7-20(8-6-13)25(2,23)24/h3-4,9,13H,5-8,10H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: XJTSTCUYUJAEFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-[1-(methylsulfonyl)piperidin-4-yl]malonamide

理论计算性质

JChem

• Acid pKa: 13.0757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38612342
• LogD (pH = 7.4): 0.38612252
• Log P: 0.38612342
• 摩尔折射率: 97.1533 cm^3
• 极化性: 37.639477 Å^3
• 极化表面积: 95.58 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: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.58
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 4