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

• ChemBase编号: 781226
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C17H31N3O3/c1-13(2)11-20-7-6-18-17(22)15(20)10-16(21)19(3)12-14-4-8-23-9-5-14/h13-15H,4-12H2,1-3H3,(H,18,22)
• InChIKey: PLLAFVIRMBESQL-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-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.448523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7711259
• LogD (pH = 7.4): -0.16633041
• Log P: 0.14681315
• 摩尔折射率: 90.0052 cm^3
• 极化性: 35.23421 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: 0.26
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5