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

• ChemBase编号: 420511
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C(CN(c2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H25N3O3/c1-16-15-22(17-6-8-18(26-2)9-7-17)13-14-23(16)20(25)10-12-21-11-4-3-5-19(21)24/h3-9,11,16H,10,12-15H2,1-2H3
• InChIKey: DADLIPIESVYNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5735478
• LogD (pH = 7.4): 1.5928355
• Log P: 1.5930871
• 摩尔折射率: 102.7722 cm^3
• 极化性: 38.40578 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5