1-[(3,5-dimethylphenyl)methyl]-4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one

• ChemBase编号: 574155
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H25N3O3/c1-4-22-6-5-18(12-19(22)25)21(27)24-8-7-23(20(26)14-24)13-17-10-15(2)9-16(3)11-17/h5-6,9-12H,4,7-8,13-14H2,1-3H3
• InChIKey: QCSRXMVDSDCWRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-(1-ethyl-2-oxopyridine-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404205
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3709927
• LogD (pH = 7.4): 1.3709931
• Log P: 1.3709931
• 摩尔折射率: 105.7316 cm^3
• 极化性: 39.4853 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: 1.06
• LOG S: -2.78
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4