4-(3,4-difluorobenzoyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine

• ChemBase编号: 830475
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H20F2N4O2/c20-13-2-1-12(9-14(13)21)18(26)11-4-7-25(8-5-11)19(27)17-16-15(3-6-22-17)23-10-24-16/h1-2,9-11,17,22H,3-8H2,(H,23,24)
• InChIKey: SCZCSTWEQWODII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperidine
• 别名: (3,4-difluorophenyl)[1-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-4-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 12.888561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22547346
• LogD (pH = 7.4): 0.88097733
• Log P: 0.97326577
• 摩尔折射率: 95.2636 cm^3
• 极化性: 35.837193 Å^3
• 极化表面积: 78.09 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: 0.27
• LOG S: -3.47
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3