3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 693716
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1c(C)[nH]c(cc1=O)C
• InChI: InChI=1S/C18H19FN2O3/c1-11-9-15(22)17(12(2)20-11)18(23)21-7-8-24-16(10-21)13-3-5-14(19)6-4-13/h3-6,9,16H,7-8,10H2,1-2H3,(H,20,22)
• InChIKey: QIHCIGJAYWZXRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)morpholine-4-carbonyl]-2,6-dimethyl-1H-pyridin-4-one
• 别名: 3-{[2-(4-fluorophenyl)morpholin-4-yl]carbonyl}-2,6-dimethylpyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 11.782365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6139908
• LogD (pH = 7.4): 1.6139742
• Log P: 1.6139914
• 摩尔折射率: 90.5182 cm^3
• 极化性: 33.29006 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 0.86
• LOG S: -2.34
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 2