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

• ChemBase编号: 857135
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1CCC(C(=O)c2cc(c(cc2)F)F)CC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C21H19F2N3O2/c1-13-2-5-19-24-18(12-26(19)11-13)21(28)25-8-6-14(7-9-25)20(27)15-3-4-16(22)17(23)10-15/h2-5,10-12,14H,6-9H2,1H3
• InChIKey: MVJKHMHVNIKMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.146402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0606558
• LogD (pH = 7.4): 3.0694537
• Log P: 3.0695672
• 摩尔折射率: 102.1092 cm^3
• 极化性: 37.25688 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: 2.39
• LOG S: -4.04
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3