4-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 442657
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C17H25N3O3/c1-5-18-7-6-14(10-15(18)21)17(23)20-9-8-19(11-12(2)3)16(22)13(20)4/h6-7,10,12-13H,5,8-9,11H2,1-4H3
• InChIKey: XFAZWVPYRWIQKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43274406
• LogD (pH = 7.4): 0.4327446
• Log P: 0.43274462
• 摩尔折射率: 89.2747 cm^3
• 极化性: 33.74774 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: 0.28
• LOG S: -3.08
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4