2-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-3-yl}ethan-1-amine

• ChemBase编号: 519893
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(C(=O)N2CC(CCC2)CCN)cn2c(nc(c2)c2ccc(cc2)F)cc1
• Canonical SMILES: NCCC1CCCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O/c22-18-6-3-16(4-7-18)19-14-26-13-17(5-8-20(26)24-19)21(27)25-11-1-2-15(12-25)9-10-23/h3-8,13-15H,1-2,9-12,23H2
• InChIKey: GHVSZECHCDQCTB-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-3-yl}ethan-1-amine
• IUPAC传统名: 2-{1-[2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carbonyl]piperidin-3-yl}ethanamine
• 别名: 2-(1-{[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-6-yl]carbonyl}piperidin-3-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8539056
• LogD (pH = 7.4): -0.03994066
• Log P: 2.3496666
• 摩尔折射率: 104.5896 cm^3
• 极化性: 40.40445 Å^3
• 极化表面积: 63.63 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: 1.61
• LOG S: -3.25
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 4