4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 351170
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C21H25N3O4/c1-5-22-14(2)6-11-18(20(22)26)21(27)23-12-13-24(19(25)15(23)3)16-7-9-17(28-4)10-8-16/h6-11,15H,5,12-13H2,1-4H3
• InChIKey: CYZNWOWWUHHNPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(1-ethyl-6-methyl-2-oxopyridine-3-carbonyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.313761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0429903
• LogD (pH = 7.4): 1.0429906
• Log P: 1.0429906
• 摩尔折射率: 107.6655 cm^3
• 极化性: 40.319206 Å^3
• 极化表面积: 70.16 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: 1.2
• LOG S: -3.02
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4