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

• ChemBase编号: 652513
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1C(CN(c2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C20H25N3O4/c1-15-13-21(16-7-4-5-8-17(16)26-2)11-12-23(15)19(24)14-22-10-6-9-18(27-3)20(22)25/h4-10,15H,11-14H2,1-3H3
• InChIKey: QXQKEGGBPYECJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.235191
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2217177
• LogD (pH = 7.4): 1.2220728
• Log P: 1.2220774
• 摩尔折射率: 104.7914 cm^3
• 极化性: 39.115936 Å^3

Provided by Chembridge

• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.05