N-(1,3-dihydroxypropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 533920
• 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)Cc1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C)CO
• InChI: InChI=1S/C17H25N3O4/c1-12-4-2-3-5-13(12)9-20-7-6-18-17(24)15(20)8-16(23)19-14(10-21)11-22/h2-5,14-15,21-22H,6-11H2,1H3,(H,18,24)(H,19,23)
• InChIKey: OCVPMQWRXQZUGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxypropan-2-yl)-2-{1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-hydroxy-1-(hydroxymethyl)ethyl]-2-[1-(2-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.530308
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1118374
• LogD (pH = 7.4): -0.91617113
• Log P: -0.82549536
• 摩尔折射率: 89.9794 cm^3
• 极化性: 34.992203 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: -0.93
• LOG S: -2.16
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7