2-(4-cyclohexylpiperazin-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid

• ChemBase编号: 852287
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(C(=O)O)c2ccc(cc2)CCCO)CCN(CC1)C1CCCCC1
• Canonical SMILES: OCCCc1ccc(cc1)C(C(=O)O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H32N2O3/c24-16-4-5-17-8-10-18(11-9-17)20(21(25)26)23-14-12-22(13-15-23)19-6-2-1-3-7-19/h8-11,19-20,24H,1-7,12-16H2,(H,25,26)
• InChIKey: AMJCYSPGYWWXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-[4-(3-hydroxypropyl)phenyl]acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl)[4-(3-hydroxypropyl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.147881
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.47294784
• LogD (pH = 7.4): 0.4828976
• Log P: 0.48636377
• 摩尔折射率: 103.6668 cm^3
• 极化性: 40.59332 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -6.32
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7