2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 845874
• 分子式: C18H17FN2O3
• 平均质量: 328.3375832
• 单一同位素质量: 328.12232063
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN2O3/c1-24-17-11-20-15(10-16(17)22)18(23)21-8-6-13(7-9-21)12-2-4-14(19)5-3-12/h2-6,10-11H,7-9H2,1H3,(H,20,22)
• InChIKey: SOJTVAVGYFKFNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.240665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7106675
• LogD (pH = 7.4): 1.7048188
• Log P: 1.7107432
• 摩尔折射率: 90.9539 cm^3
• 极化性: 33.117313 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.09
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3