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

• ChemBase编号: 668103
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(C(=O)N2C(CCO)CCCC2)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O2/c22-17-7-4-15(5-8-17)19-14-24-13-16(6-9-20(24)23-19)21(27)25-11-2-1-3-18(25)10-12-26/h4-9,13-14,18,26H,1-3,10-12H2
• InChIKey: HLLBYBBCNJGOTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.324899
• LogD (pH = 7.4): 2.510303
• Log P: 2.5133104
• 摩尔折射率: 102.7587 cm^3
• 极化性: 39.498653 Å^3
• 极化表面积: 57.84 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: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.32
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4