1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-4-ol

• ChemBase编号: 425459
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: c1(C(=O)N2CCC(CC2)O)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C19H18FN3O2/c20-15-4-1-13(2-5-15)17-12-23-11-14(3-6-18(23)21-17)19(25)22-9-7-16(24)8-10-22/h1-6,11-12,16,24H,7-10H2
• InChIKey: GMXMJPAPDKBUNU-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]piperidin-4-ol
• IUPAC传统名: 1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-4-ol
• 别名: 1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3624879
• LogD (pH = 7.4): 1.5483621
• Log P: 1.5513791
• 摩尔折射率: 93.5131 cm^3
• 极化性: 35.81954 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.46
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2