4-[4-(diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid

• ChemBase编号: 240040
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC(=O)O)CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)CCC(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H24N2O3/c24-19(11-12-20(25)26)22-13-15-23(16-14-22)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,21H,11-16H2,(H,25,26)
• InChIKey: YJRWCBSDWHJGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid
• IUPAC传统名: 4-[4-(diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid
• 别名: 4-[4-(diphenylmethyl)piperazin-1-yl]-4-oxobutanoic acid

登记号

• MDL号: MFCD01350523
• PubChem SID: 164295950
• PubChem CID: 1211828

理论计算性质

• Acid pKa: 3.9907057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.023105593
• LogD (pH = 7.4): -0.35038272
• Log P: -0.031703968
• 摩尔折射率: 100.0981 cm^3
• 极化性: 39.005028 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.874

产品相关信息

• 纯度: 95%