3-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 315732
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C21H25N3O3/c1-4-24-15(2)5-10-19(21(24)27)20(26)23-13-11-22(12-14-23)18-8-6-17(7-9-18)16(3)25/h5-10H,4,11-14H2,1-3H3
• InChIKey: PDMJULQTEOMVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-ethyl-6-methylpyridin-2-one
• 别名: 3-{[4-(4-acetylphenyl)piperazin-1-yl]carbonyl}-1-ethyl-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.563396
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.322857
• LogD (pH = 7.4): 1.3229573
• Log P: 1.3229586
• 摩尔折射率: 108.151 cm^3
• 极化性: 39.622814 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: 0.97
• LOG S: -2.71
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4