3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 548344
• 分子式: C21H19FN2O2
• 平均质量: 350.3861632
• 单一同位素质量: 350.14305608
• SMILES: C1(=O)NC(CC(=O)N2CC=C(c3ccc(cc3)F)CC2)c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H19FN2O2/c22-16-7-5-14(6-8-16)15-9-11-24(12-10-15)20(25)13-19-17-3-1-2-4-18(17)21(26)23-19/h1-9,19H,10-13H2,(H,23,26)
• InChIKey: GHDVIQPBOCFPLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-2-oxoethyl}isoindolin-1-one

理论计算性质

JChem

• Acid pKa: 14.243076
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5169144
• LogD (pH = 7.4): 2.5169146
• Log P: 2.5169146
• 摩尔折射率: 98.3555 cm^3
• 极化性: 36.72264 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.27
• LOG S: -3.69
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3