N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 623882
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)NCCN1CCc1ccccc1)CC(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)CCc1ccccc1)(CO)C
• InChI: InChI=1S/C18H27N3O4/c1-18(12-22,13-23)20-16(24)11-15-17(25)19-8-10-21(15)9-7-14-5-3-2-4-6-14/h2-6,15,22-23H,7-13H2,1H3,(H,19,25)(H,20,24)
• InChIKey: GLZLZXIAFKFGRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.233214
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.0260186
• LogD (pH = 7.4): -0.85452235
• Log P: -0.7696789
• 摩尔折射率: 94.3314 cm^3
• 极化性: 36.82998 Å^3
• 极化表面积: 101.9 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: 5
• 质子供体: 4
• Log P: -0.67
• LOG S: -2.49
• 极化表面积: 101.9 Å^2
• 可自由旋转的化学键: 8