1-{3-[2-methyl-4-(4-methylphenyl)piperazin-1-yl]-3-oxopropyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 558363
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CCn2c(=O)cccc2)C(CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C20H25N3O2/c1-16-6-8-18(9-7-16)22-13-14-23(17(2)15-22)20(25)10-12-21-11-4-3-5-19(21)24/h3-9,11,17H,10,12-15H2,1-2H3
• InChIKey: LHWQEQQPFFRISS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.250191
• LogD (pH = 7.4): 2.264001
• Log P: 2.2641797
• 摩尔折射率: 101.3502 cm^3
• 极化性: 37.648273 Å^3
• 极化表面积: 43.86 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: 2
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4