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

• ChemBase编号: 387508
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCC(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1C1CCN(CC1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-7-4-3-6-16(17)15-9-12-21(13-10-15)19(23)14-22-11-5-8-18(26-2)20(22)24/h3-8,11,15H,9-10,12-14H2,1-2H3
• InChIKey: ZOVZDUWCCRBFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.291409
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3384517
• LogD (pH = 7.4): 1.3384517
• Log P: 1.3384517
• 摩尔折射率: 100.6096 cm^3
• 极化性: 37.9636 Å^3
• 极化表面积: 59.08 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: 2.1
• LOG S: -3.59
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 5