5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide

• ChemBase编号: 564888
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC(c3ncc[nH]3)CC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCC(CC1)c1[nH]ccn1
• InChI: InChI=1S/C17H22N4O3S/c1-11-9-14(10-15(12(11)2)25(18,23)24)17(22)21-7-3-13(4-8-21)16-19-5-6-20-16/h5-6,9-10,13H,3-4,7-8H2,1-2H3,(H,19,20)(H2,18,23,24)
• InChIKey: IBAVYMZHNHVTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.175457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41014466
• LogD (pH = 7.4): 1.1325183
• Log P: 1.1784086
• 摩尔折射率: 96.3618 cm^3
• 极化性: 36.896202 Å^3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.23
• LOG S: -2.96
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3