1-(3,5-dimethylphenyl)-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one

• ChemBase编号: 707385
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)CN(C(=O)c2cc(ncc2)CC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H23N3O2/c1-4-17-12-16(5-6-21-17)20(25)22-7-8-23(19(24)13-22)18-10-14(2)9-15(3)11-18/h5-6,9-12H,4,7-8,13H2,1-3H3
• InChIKey: QUNMXKGTIUCKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-ethylpyridine-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(2-ethylisonicotinoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5074618
• LogD (pH = 7.4): 2.5170176
• Log P: 2.5171409
• 摩尔折射率: 97.5825 cm^3
• 极化性: 36.8247 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3