2,3-dimethyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide

• ChemBase编号: 709309
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(c3n(ccn3)C)CCC2)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N4O3S/c1-12-9-15(10-16(13(12)2)26(19,24)25)18(23)22-7-4-5-14(11-22)17-20-6-8-21(17)3/h6,8-10,14H,4-5,7,11H2,1-3H3,(H2,19,24,25)
• InChIKey: PHGFYVBLMGWJAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]benzene-1-sulfonamide
• IUPAC传统名: 2,3-dimethyl-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
• 别名: 2,3-dimethyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.176215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.875602
• LogD (pH = 7.4): 1.5265641
• Log P: 1.5579922
• 摩尔折射率: 101.1045 cm^3
• 极化性: 38.65102 Å^3
• 极化表面积: 98.29 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: 1
• Log P: 0.05
• LOG S: -3.3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 3