3-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]propanoic acid

• ChemBase编号: 373964
• 分子式: C14H17ClN2O3
• 平均质量: 296.74938
• 单一同位素质量: 296.09277009
• SMILES: N1(C(=O)CN(C(C1)C)CCC(=O)O)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)CCN1CC(=O)N(CC1C)c1cccc(c1)Cl
• InChI: InChI=1S/C14H17ClN2O3/c1-10-8-17(12-4-2-3-11(15)7-12)13(18)9-16(10)6-5-14(19)20/h2-4,7,10H,5-6,8-9H2,1H3,(H,19,20)
• InChIKey: AGKIDLACASMYAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[4-(3-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]propanoic acid
• 别名: 3-[4-(3-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.195678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9578903
• LogD (pH = 7.4): -1.6096357
• Log P: -0.9411032
• 摩尔折射率: 75.5045 cm^3
• 极化性: 29.487675 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.28
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4