2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid

• ChemBase编号: 761435
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(C(=O)O)c2ccc(cc2)O)CCN(CC1)C1CCCCC1
• Canonical SMILES: OC(=O)C(c1ccc(cc1)O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c21-16-8-6-14(7-9-16)17(18(22)23)20-12-10-19(11-13-20)15-4-2-1-3-5-15/h6-9,15,17,21H,1-5,10-13H2,(H,22,23)
• InChIKey: WRXPKGPBUIZMFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclohexylpiperazin-1-yl)-2-(4-hydroxyphenyl)acetic acid
• IUPAC传统名: (4-cyclohexylpiperazin-1-yl)(4-hydroxyphenyl)acetic acid
• 别名: (4-cyclohexylpiperazin-1-yl)(4-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9853818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20774715
• LogD (pH = 7.4): 0.2076411
• Log P: 0.21509333
• 摩尔折射率: 89.4758 cm^3
• 极化性: 35.13187 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -5.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4