3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 794773
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CCN(C(=O)c3cc(CCC(O)(C)C)ccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-20(2,27)7-6-15-4-3-5-16(14-15)19(26)24-12-10-23(11-13-24)17-18(25)22-9-8-21-17/h3-5,8-9,14,27H,6-7,10-13H2,1-2H3,(H,22,25)
• InChIKey: NRMGESPWFOSJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1-piperazinyl}-2(1H)-pyrazinone

理论计算性质

JChem

• Acid pKa: 10.462428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.95684695
• LogD (pH = 7.4): 0.9567529
• Log P: 0.957089
• 摩尔折射率: 103.7542 cm^3
• 极化性: 39.035496 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.48
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5