3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 839239
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: S1(=O)(=O)CC(N2CCC(C(=O)N3Cc4c([nH]cn4)CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)C1CCN(CC1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H24N4O3S/c21-16(20-7-3-14-15(9-20)18-11-17-14)12-1-5-19(6-2-12)13-4-8-24(22,23)10-13/h11-13H,1-10H2,(H,17,18)
• InChIKey: ICJXWQNUVRFBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}piperidin-1-yl)-1λ^6-thiolane-1,1-dione
• 别名: 5-{[1-(1,1-dioxidotetrahydro-3-thienyl)piperidin-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9321795
• LogD (pH = 7.4): -2.0579784
• Log P: -1.8975636
• 摩尔折射率: 90.8793 cm^3
• 极化性: 35.859333 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.99
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2