3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 711849
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-14-5-3-7-16(19-14)20-9-11-21(12-10-20)17(23)13-22-8-4-6-15(25-2)18(22)24/h3-8H,9-13H2,1-2H3
• InChIKey: RSZANZHFOVNWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 3-methoxy-1-{2-[4-(6-methylpyridin-2-yl)piperazin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266085
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0391655
• LogD (pH = 7.4): 0.2658642
• Log P: 0.47132888
• 摩尔折射率: 96.6575 cm^3
• 极化性: 35.628185 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.02
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4