methyl 4-[4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 759195
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H23N3O4/c1-13-12-14(2)21-18(24)17(13)19(25)23-10-8-22(9-11-23)16-6-4-15(5-7-16)20(26)27-3/h4-7,12H,8-11H2,1-3H3,(H,21,24)
• InChIKey: ILUUVEUYJHMUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 11.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4316313
• LogD (pH = 7.4): 1.4315754
• Log P: 1.4316652
• 摩尔折射率: 104.4102 cm^3
• 极化性: 38.486588 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.91
• 极化表面积: 82.71 Å^2
• 可自由旋转的化学键: 4