4-(3,4-difluorobenzoyl)-1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidine

• ChemBase编号: 622997
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)cn2c(ncc2)cc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)C1CCN(CC1)C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C20H17F2N3O2/c21-16-3-1-14(11-17(16)22)19(26)13-5-8-24(9-6-13)20(27)15-2-4-18-23-7-10-25(18)12-15/h1-4,7,10-13H,5-6,8-9H2
• InChIKey: RBYVOINXQZXADY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-difluorobenzoyl)-1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidine
• IUPAC传统名: 4-(3,4-difluorobenzoyl)-1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidine
• 别名: (3,4-difluorophenyl)[1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)piperidin-4-yl]methanone

理论计算性质

JChem

• Acid pKa: 16.147789
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5424879
• LogD (pH = 7.4): 2.1458397
• Log P: 2.1702955
• 摩尔折射率: 97.44 cm^3
• 极化性: 35.497917 Å^3
• 极化表面积: 54.68 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: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3