{1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}urea

• ChemBase编号: 784660
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: N1(C(=O)CN(C(=O)C(NC(=O)N)C(C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)NC(C(=O)N1CCN(C(=O)C1)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C16H21ClN4O3/c1-10(2)14(19-16(18)24)15(23)20-7-8-21(13(22)9-20)12-6-4-3-5-11(12)17/h3-6,10,14H,7-9H2,1-2H3,(H3,18,19,24)
• InChIKey: BKJWZIAMLCDNOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-yl}urea
• IUPAC传统名: 1-[4-(2-chlorophenyl)-3-oxopiperazin-1-yl]-3-methyl-1-oxobutan-2-ylurea
• 别名: N-(1-{[4-(2-chlorophenyl)-3-oxo-1-piperazinyl]carbonyl}-2-methylpropyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.011094
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6433655
• LogD (pH = 7.4): 0.64336544
• Log P: 0.6433655
• 摩尔折射率: 89.5426 cm^3
• 极化性: 34.732983 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: 1.25
• LOG S: -2.84
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4