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

• ChemBase编号: 493192
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)c(=O)n(ccc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-14-6-8-16(9-7-14)21-11-12-22(15(2)13-21)19(24)17-5-4-10-20(3)18(17)23/h4-10,15H,11-13H2,1-3H3
• InChIKey: GSLYKMMVQVXCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1224964
• LogD (pH = 7.4): 2.1362486
• Log P: 2.1364267
• 摩尔折射率: 96.6405 cm^3
• 极化性: 35.80675 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.03
• LOG S: -2.45
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2