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

• ChemBase编号: 825511
• 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)n(cc2)CC)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O3/c1-3-21-9-8-17(12-18(21)24)20(26)23-11-10-22(19(25)14-23)13-16-6-4-15(2)5-7-16/h4-9,12H,3,10-11,13-14H2,1-2H3
• InChIKey: DOXMFGPIBXUPID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-2-oxopyridine-4-carbonyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8575713
• LogD (pH = 7.4): 0.8575717
• Log P: 0.8575717
• 摩尔折射率: 100.6904 cm^3
• 极化性: 37.7228 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.29
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4