4-(2-ethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 709366
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)c2c(nccc2)OCC)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O3/c1-4-26-19-17(6-5-11-21-19)20(25)22-13-18(24)23(12-15(22)3)16-9-7-14(2)8-10-16/h5-11,15H,4,12-13H2,1-3H3
• InChIKey: QTANXUWYGSTNPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethoxypyridine-3-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[(2-ethoxy-3-pyridinyl)carbonyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.28325
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3819242
• LogD (pH = 7.4): 2.381982
• Log P: 2.3819828
• 摩尔折射率: 99.267 cm^3
• 极化性: 37.669796 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 2.43
• LOG S: -3.85
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4