3-methoxy-1-{2-[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 723571
• 分子式: C19H22N2O4S
• 平均质量: 374.45398
• 单一同位素质量: 374.13002819
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C19H22N2O4S/c1-13-7-10-26-18(13)17(23)14-5-3-8-20(11-14)16(22)12-21-9-4-6-15(25-2)19(21)24/h4,6-7,9-10,14H,3,5,8,11-12H2,1-2H3
• InChIKey: DQTUYTOBLYPEPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414807
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6344937
• LogD (pH = 7.4): 1.6344937
• Log P: 1.6344937
• 摩尔折射率: 101.3369 cm^3
• 极化性: 37.81562 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.31
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5