5-acetyl-3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 458888
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2CC(N(CC2)C(C)C)CC)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C18H27N3O3/c1-6-14-10-20(7-8-21(14)11(2)3)18(24)16-9-15(13(5)22)12(4)19-17(16)23/h9,11,14H,6-8,10H2,1-5H3,(H,19,23)
• InChIKey: NNTRHRBBLUGPFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-6-methyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.189739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1876981
• LogD (pH = 7.4): 0.43493205
• Log P: 0.7708666
• 摩尔折射率: 95.2649 cm^3
• 极化性: 35.967407 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 0.45
• LOG S: -2.02
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4