1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 861919
• 分子式: C13H16F2N2O3
• 平均质量: 286.2745464
• 单一同位素质量: 286.11289882
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(CC1)(F)F
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C13H16F2N2O3/c1-20-10-3-2-6-17(12(10)19)9-11(18)16-7-4-13(14,15)5-8-16/h2-3,6H,4-5,7-9H2,1H3
• InChIKey: AXOVXZJLKPBDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methoxypyridin-2-one
• 别名: 1-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethyl]-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.28758
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29465786
• LogD (pH = 7.4): 0.29465786
• Log P: 0.29465786
• 摩尔折射率: 68.9634 cm^3
• 极化性: 25.47644 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 0.08
• LOG S: -2.67
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3