2-(4-cyclopentylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid

• ChemBase编号: 374772
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(C(c2cc(O)ccc2)C(=O)O)CCN(CC1)C1CCCC1
• Canonical SMILES: OC(=O)C(c1cccc(c1)O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C17H24N2O3/c20-15-7-3-4-13(12-15)16(17(21)22)19-10-8-18(9-11-19)14-5-1-2-6-14/h3-4,7,12,14,16,20H,1-2,5-6,8-11H2,(H,21,22)
• InChIKey: BJRLSIWFNKJYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylpiperazin-1-yl)-2-(3-hydroxyphenyl)acetic acid
• IUPAC传统名: (4-cyclopentylpiperazin-1-yl)(3-hydroxyphenyl)acetic acid
• 别名: (4-cyclopentylpiperazin-1-yl)(3-hydroxyphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.9934843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23422603
• LogD (pH = 7.4): -0.2413023
• Log P: -0.22706495
• 摩尔折射率: 84.8748 cm^3
• 极化性: 33.29171 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: 1.87
• LOG S: -4.51
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4