2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 754081
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CCN(CC2)CCO)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c21-17-4-1-15(2-5-17)18-14-25-13-16(3-6-19(25)22-18)20(27)24-9-7-23(8-10-24)11-12-26/h1-6,13-14,26H,7-12H2
• InChIKey: GEBZHHUOONHWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperazin-1-yl}ethanol
• 别名: 2-(4-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}piperazin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059623588
• LogD (pH = 7.4): 1.3169856
• Log P: 1.390337
• 摩尔折射率: 102.1312 cm^3
• 极化性: 39.187035 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.75
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 4