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

• ChemBase编号: 687176
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccccc1)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-14-7-10-21(11-8-14)25(23,24)22-12-9-16-17(13-22)20-18(19-16)15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3,(H,19,20)
• InChIKey: KHBSQPAKJBEEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.72688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2565359
• LogD (pH = 7.4): 1.4803721
• Log P: 1.484219
• 摩尔折射率: 108.5633 cm^3
• 极化性: 39.353355 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.0
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1