1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 641235
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c12n(c(CC(=O)N3CC=C(c4ccc(cc4)F)CC3)cn1)cccc2C
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H20FN3O/c1-15-3-2-10-25-19(14-23-21(15)25)13-20(26)24-11-8-17(9-12-24)16-4-6-18(22)7-5-16/h2-8,10,14H,9,11-13H2,1H3
• InChIKey: RIGBNJUCIJCZSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}-8-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): 1.9798098
• LogD (pH = 7.4): 2.722786
• Log P: 2.7740822
• 摩尔折射率: 101.4763 cm^3
• 极化性: 37.49238 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.71
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3