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

• ChemBase编号: 845018
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)Cn2c(=O)c(ccc2)OC)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H24N4O3/c1-23-17-7-4-3-6-16(17)22-20(23)15-9-12-24(13-10-15)19(26)14-25-11-5-8-18(28-2)21(25)27/h3-8,11,15H,9-10,12-14H2,1-2H3
• InChIKey: BAPWUOZBTRLZDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291374
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9675833
• LogD (pH = 7.4): 1.1251637
• Log P: 1.127635
• 摩尔折射率: 107.4049 cm^3
• 极化性: 41.51164 Å^3
• 极化表面积: 67.67 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: 1.9
• LOG S: -3.6
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4