3-methoxy-1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 778325
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N4O4/c1-12-18-15(19-25-12)10-13-5-8-20(9-6-13)16(22)11-21-7-3-4-14(24-2)17(21)23/h3-4,7,13H,5-6,8-11H2,1-2H3
• InChIKey: SRUVETNVROOYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 3-methoxy-1-(2-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.29163
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4469578
• LogD (pH = 7.4): 0.44695815
• Log P: 0.44695815
• 摩尔折射率: 93.4133 cm^3
• 极化性: 34.172253 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.99
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5