1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)piperidine

• ChemBase编号: 839317
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(N1CCCCC1)c1ccc(c2nc3c([nH]2)CCNC3)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)c1[nH]c2c(n1)CNCC2)N1CCCCC1
• InChI: InChI=1S/C17H22N4O2S/c22-24(23,21-10-2-1-3-11-21)14-6-4-13(5-7-14)17-19-15-8-9-18-12-16(15)20-17/h4-7,18H,1-3,8-12H2,(H,19,20)
• InChIKey: UQIUUIDALCNYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)piperidine
• IUPAC传统名: 1-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}benzenesulfonyl)piperidine
• 别名: 2-[4-(piperidin-1-ylsulfonyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.109443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4062996
• LogD (pH = 7.4): 0.32006937
• Log P: 1.1543039
• 摩尔折射率: 104.231 cm^3
• 极化性: 37.399445 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.13
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2