N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopentan-2-yl}acetamide

• ChemBase编号: 579519
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)C(NC(=O)C)CCC)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: CCCC(C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C18H25N3O3/c1-4-5-16(19-14(3)22)18(24)20-10-11-21(17(23)12-20)15-8-6-13(2)7-9-15/h6-9,16H,4-5,10-12H2,1-3H3,(H,19,22)
• InChIKey: VLOHMIPZCPMTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopentan-2-yl}acetamide
• IUPAC传统名: N-{1-[4-(4-methylphenyl)-3-oxopiperazin-1-yl]-1-oxopentan-2-yl}acetamide
• 别名: N-(1-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}butyl)acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.769368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.96588355
• LogD (pH = 7.4): 0.96588194
• Log P: 0.9658836
• 摩尔折射率: 91.2317 cm^3
• 极化性: 35.248642 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.12
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5