N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 835977
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)NCCN1CCC(C)C)CC(=O)NCc1c(cc(cc1)O)O
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)NCc1ccc(cc1O)O)C
• InChI: InChI=1S/C18H27N3O4/c1-12(2)5-7-21-8-6-19-18(25)15(21)10-17(24)20-11-13-3-4-14(22)9-16(13)23/h3-4,9,12,15,22-23H,5-8,10-11H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: YOWGHUHWNIICLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,4-dihydroxyphenyl)methyl]-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,4-dihydroxybenzyl)-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.082105
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.9680543
• LogD (pH = 7.4): 0.6439951
• Log P: 0.8401658
• 摩尔折射率: 95.0674 cm^3
• 极化性: 36.87153 Å^3
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.04
• LOG S: -2.44
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7