N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase编号: 642039
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(NCc1nc[nH]c1C)c1cc(C(=O)N2CC(CCC2)C)ccc1
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccc(c1)S(=O)(=O)NCc1nc[nH]c1C
• InChI: InChI=1S/C18H24N4O3S/c1-13-5-4-8-22(11-13)18(23)15-6-3-7-16(9-15)26(24,25)21-10-17-14(2)19-12-20-17/h3,6-7,9,12-13,21H,4-5,8,10-11H2,1-2H3,(H,19,20)
• InChIKey: QDYURVCKHBKAJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC传统名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
• 别名: N-[(5-methyl-1H-imidazol-4-yl)methyl]-3-[(3-methylpiperidin-1-yl)carbonyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.862207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.32296026
• LogD (pH = 7.4): 1.1147231
• Log P: 1.2033204
• 摩尔折射率: 100.7929 cm^3
• 极化性: 38.800194 Å^3
• 极化表面积: 95.16 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: 0.94
• LOG S: -2.75
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 4