[3-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]urea

• ChemBase编号: 613599
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: N1(C(=O)C(NC(=O)N)C(C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: NC(=O)NC(C(=O)N1CCN(C(=O)C1)c1ccccc1)C(C)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)14(18-16(17)23)15(22)19-8-9-20(13(21)10-19)12-6-4-3-5-7-12/h3-7,11,14H,8-10H2,1-2H3,(H3,17,18,23)
• InChIKey: FJBUJTNBEYCKSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-yl]urea
• IUPAC传统名: 3-methyl-1-oxo-1-(3-oxo-4-phenylpiperazin-1-yl)butan-2-ylurea
• 别名: N-{2-methyl-1-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]propyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.642252
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.039320808
• LogD (pH = 7.4): 0.039320808
• Log P: 0.039320827
• 摩尔折射率: 84.7378 cm^3
• 极化性: 32.802704 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.54
• LOG S: -1.98
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4