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

• ChemBase编号: 599688
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccn(c(=O)c1)CC
• InChI: InChI=1S/C20H23N3O4/c1-3-21-9-8-16(12-18(21)24)20(26)23-11-10-22(19(25)14-23)13-15-4-6-17(27-2)7-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3
• InChIKey: HEBWASIQRCZQPQ-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-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-ethyl-2-oxopyridine-4-carbonyl)-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18647864
• LogD (pH = 7.4): 0.18647903
• Log P: 0.18647905
• 摩尔折射率: 102.1124 cm^3
• 极化性: 38.49295 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.05
• LOG S: -3.25
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 5