3-methoxy-1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 608512
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: n1(c(=O)c(ccc1)OC)C(C(=O)N1CCCCC1)C
• Canonical SMILES: COc1cccn(c1=O)C(C(=O)N1CCCCC1)C
• InChI: InChI=1S/C14H20N2O3/c1-11(13(17)15-8-4-3-5-9-15)16-10-6-7-12(19-2)14(16)18/h6-7,10-11H,3-5,8-9H2,1-2H3
• InChIKey: JXJBVDPPRWLXMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-[1-oxo-1-(piperidin-1-yl)propan-2-yl]pyridin-2-one
• 别名: 3-methoxy-1-(1-methyl-2-oxo-2-piperidin-1-ylethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.447632
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6440642
• LogD (pH = 7.4): 0.6440642
• Log P: 0.6440642
• 摩尔折射率: 73.9967 cm^3
• 极化性: 27.706339 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: 0.99
• LOG S: -1.97
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3