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

• ChemBase编号: 713956
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)C)Cc1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C)(CO)C
• InChI: InChI=1S/C18H27N3O4/c1-13-5-3-4-6-14(13)10-21-8-7-19-17(25)15(21)9-16(24)20-18(2,11-22)12-23/h3-6,15,22-23H,7-12H2,1-2H3,(H,19,25)(H,20,24)
• InChIKey: CBFXASZDMFSPDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252031
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.7595198
• LogD (pH = 7.4): -0.62218493
• Log P: -0.5449187
• 摩尔折射率: 94.6176 cm^3
• 极化性: 36.82724 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: -0.58
• LOG S: -2.56
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 7