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

• ChemBase编号: 573997
• 分子式: C17H22ClN3O3
• 平均质量: 351.82788
• 单一同位素质量: 351.13496926
• SMILES: N1(C(=O)C(NC(=O)C)C(C)C)CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CC(=O)NC(C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl)C(C)C
• InChI: InChI=1S/C17H22ClN3O3/c1-11(2)16(19-12(3)22)17(24)20-7-8-21(15(23)10-20)14-6-4-5-13(18)9-14/h4-6,9,11,16H,7-8,10H2,1-3H3,(H,19,22)
• InChIKey: KUNVQLWCNRAZJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.185441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.97691095
• LogD (pH = 7.4): 0.97690475
• Log P: 0.976911
• 摩尔折射率: 90.8659 cm^3
• 极化性: 35.394382 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.84
• LOG S: -3.34
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4