5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 639915
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2C(CN(c3c(C)cccc3)CC2)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: CC1CN(CCN1C(=O)c1cc(C)c([nH]c1=O)C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-13-7-5-6-8-18(13)22-9-10-23(15(3)12-22)20(25)17-11-14(2)16(4)21-19(17)24/h5-8,11,15H,9-10,12H2,1-4H3,(H,21,24)
• InChIKey: IYEUUWKDAQDGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3497283
• LogD (pH = 7.4): 2.3579812
• Log P: 2.3581846
• 摩尔折射率: 101.8449 cm^3
• 极化性: 37.649193 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.26
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2