3-butyl-4-(5-hydroxypyrazine-2-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 826304
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: N1(C(=O)c2ncc(nc2)O)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CN1CCN(C(C1=O)CCCC)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H20N4O3/c1-3-4-5-11-14(21)17(2)6-7-18(11)13(20)10-8-16-12(19)9-15-10/h8-9,11H,3-7H2,1-2H3,(H,16,19)
• InChIKey: JEWWBNCGPWZSFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(5-hydroxypyrazine-2-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(5-hydroxypyrazine-2-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(5-hydroxy-2-pyrazinyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.684789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4398998
• LogD (pH = 7.4): 0.43771252
• Log P: 0.43992776
• 摩尔折射率: 76.4895 cm^3
• 极化性: 29.117476 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.26
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4