2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 459398
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1ccccc1
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1ccccc1)(CO)C
• InChI: InChI=1S/C17H25N3O4/c1-17(11-21,12-22)19-15(23)9-14-16(24)18-7-8-20(14)10-13-5-3-2-4-6-13/h2-6,14,21-22H,7-12H2,1H3,(H,18,24)(H,19,23)
• InChIKey: UZWUXJWNBITRMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-hydroxy-1-(hydroxymethyl)-1-methylethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.191879
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0549011
• LogD (pH = 7.4): -1.104696
• Log P: -1.0583401
• 摩尔折射率: 89.5764 cm^3
• 极化性: 35.06709 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: 1.08
• LOG S: -2.57
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7