5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 772204
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: Cc1c(cc(c(=O)[nH]1)C#N)C(=O)N1CCN(C(=O)C1CCCC)C
• InChI: InChI=1S/C17H22N4O3/c1-4-5-6-14-17(24)20(3)7-8-21(14)16(23)13-9-12(10-18)15(22)19-11(13)2/h9,14H,4-8H2,1-3H3,(H,19,22)
• InChIKey: KRJDRBSRUGMMTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(2-butyl-4-methyl-3-oxopiperazine-1-carbonyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-[(2-butyl-4-methyl-3-oxo-1-piperazinyl)carbonyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• LogD (pH = 7.4): -0.4644043
• Log P: 0.03354847
• 摩尔折射率: 90.4839 cm^3
• 极化性: 33.621033 Å^3
• 极化表面积: 93.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.8749957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.017689742

Provided by Chembridge

• Log P: -0.14
• LOG S: -3.06
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1