methyl 4-(4-phenylpiperazin-1-yl)butanoate

• ChemBase编号: 124064
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(CCN(CC1)CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-19-15(18)8-5-9-16-10-12-17(13-11-16)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3
• InChIKey: PMMRWJHMHSTMOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-phenylpiperazin-1-yl)butanoate
• IUPAC传统名: methyl 4-(4-phenylpiperazin-1-yl)butanoate
• 别名: methyl 4-(4-phenylpiperazin-1-yl)butanoate

登记号

• PubChem SID: 162218417
• PubChem CID: 30403364

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0046193707
• LogD (pH = 7.4): 1.6741508
• Log P: 2.0779605
• 摩尔折射率: 76.8448 cm^3
• 极化性: 29.604254 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true