4-(4-fluorophenyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 722459
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)c1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C20H18FN3O/c1-14-6-9-24-13-18(22-19(24)12-14)20(25)23-10-7-16(8-11-23)15-2-4-17(21)5-3-15/h2-7,9,12-13H,8,10-11H2,1H3
• InChIKey: HIEOJDIFVRWANK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-3,6-dihydro-2H-pyridine
• 别名: 2-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]carbonyl}-7-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2549746
• LogD (pH = 7.4): 3.2597053
• Log P: 3.259766
• 摩尔折射率: 97.1754 cm^3
• 极化性: 35.44884 Å^3
• 极化表面积: 37.61 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: 0
• Log P: 3.15
• LOG S: -5.69
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2