3-methyl-4-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 425671
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C20H23N3O3/c1-13-5-4-6-16(9-13)12-22-7-8-23(15(3)19(22)25)20(26)17-10-14(2)21-18(24)11-17/h4-6,9-11,15H,7-8,12H2,1-3H3,(H,21,24)
• InChIKey: JCCVVEPLRANMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-(6-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-methyl-4-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 3-methyl-1-(3-methylbenzyl)-4-[(6-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.96687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0479225
• LogD (pH = 7.4): 1.0478203
• Log P: 1.0479246
• 摩尔折射率: 101.3581 cm^3
• 极化性: 37.722836 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.55
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 3