1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidine-3-carboxamide

• ChemBase编号: 375124
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: c1(C(=O)N2CC(C(=O)N)CCC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H19FN4O2/c21-16-6-3-13(4-7-16)17-12-25-11-15(5-8-18(25)23-17)20(27)24-9-1-2-14(10-24)19(22)26/h3-8,11-12,14H,1-2,9-10H2,(H2,22,26)
• InChIKey: MFNNWGCLMFUWRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.959756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4665762
• LogD (pH = 7.4): 1.6523795
• Log P: 1.6553949
• 摩尔折射率: 99.8389 cm^3
• 极化性: 38.2571 Å^3
• 极化表面积: 80.7 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: 1
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3