{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-2-yl}methanol

• ChemBase编号: 338388
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(C(=O)N2C(CO)CCCC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c21-16-7-4-14(5-8-16)18-12-23-11-15(6-9-19(23)22-18)20(26)24-10-2-1-3-17(24)13-25/h4-9,11-12,17,25H,1-3,10,13H2
• InChIKey: PVNCIEFYZLOEDK-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-2-yl}methanol
• IUPAC传统名: {1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-2-yl}methanol
• 别名: (1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.093941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2652187
• LogD (pH = 7.4): 2.4503489
• Log P: 2.4533508
• 摩尔折射率: 97.8933 cm^3
• 极化性: 37.658752 Å^3
• 极化表面积: 57.84 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: 1.33
• LOG S: -2.91
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3