N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(oxan-4-yl)ethyl]acetamide

• ChemBase编号: 746518
• 分子式: C18H33N3O3
• 平均质量: 339.47292
• 单一同位素质量: 339.25219193
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(CCC1CCOCC1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CCC1CCOCC1)C)C
• InChI: InChI=1S/C18H33N3O3/c1-14(2)13-21-9-7-19-18(23)16(21)12-17(22)20(3)8-4-15-5-10-24-11-6-15/h14-16H,4-13H2,1-3H3,(H,19,23)
• InChIKey: LBFXNWYVTBFREV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(oxan-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[2-(oxan-4-yl)ethyl]acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.405434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4045109
• LogD (pH = 7.4): 0.20028254
• Log P: 0.5134281
• 摩尔折射率: 94.6832 cm^3
• 极化性: 37.071556 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -0.52
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6