N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 791576
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N(CC(=O)N1CC(c2ncc[nH]2)CCC1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H24N4O3S/c1-14-5-3-7-16(11-14)22(26(2,24)25)13-17(23)21-10-4-6-15(12-21)18-19-8-9-20-18/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3,(H,19,20)
• InChIKey: PWEPDEKQURCOJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide
• IUPAC传统名: N-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide
• 别名: N-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.863943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12394148
• LogD (pH = 7.4): 0.589353
• Log P: 0.6320796
• 摩尔折射率: 99.417 cm^3
• 极化性: 39.046104 Å^3
• 极化表面积: 86.37 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: 1
• Log P: 1.08
• LOG S: -2.87
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4