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

• ChemBase编号: 584032
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(CO)CO)Cc1c(C)cccc1
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccccc1C)(CO)CO
• InChI: InChI=1S/C18H27N3O5/c1-13-4-2-3-5-14(13)9-21-7-6-19-17(26)15(21)8-16(25)20-18(10-22,11-23)12-24/h2-5,15,22-24H,6-12H2,1H3,(H,19,26)(H,20,25)
• InChIKey: HNLUMIOFNNLMRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.583945
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.8064294
• LogD (pH = 7.4): -1.6690992
• Log P: -1.5918287
• 摩尔折射率: 96.1613 cm^3
• 极化性: 37.47862 Å^3
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 5
• Log P: -0.73
• LOG S: -2.55
• 极化表面积: 122.13 Å^2
• 可自由旋转的化学键: 8