3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid

• ChemBase编号: 307758
• 分子式: C14H20N2O2
• 平均质量: 248.3208
• 单一同位素质量: 248.15247789
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C14H20N2O2/c1-12-3-2-4-13(11-12)16-9-7-15(8-10-16)6-5-14(17)18/h2-4,11H,5-10H2,1H3,(H,17,18)
• InChIKey: GDDMWIBZSURPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
• 别名: 3-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid

登记号

• CAS号: 500294-64-4
• MDL号: MFCD06742328

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5621124
• LogD (pH = 7.4): -0.5888174
• Log P: -0.55906445
• 摩尔折射率: 72.3619 cm^3
• 极化性: 27.430698 Å^3
• 极化表面积: 43.78 Å^2