2-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dimethoxyphenyl)acetic acid

• ChemBase编号: 540374
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(N2CCN(CC2)C2CCCC2)C(=O)O)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(N1CCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O4/c1-24-16-8-7-14(13-17(16)25-2)18(19(22)23)21-11-9-20(10-12-21)15-5-3-4-6-15/h7-8,13,15,18H,3-6,9-12H2,1-2H3,(H,22,23)
• InChIKey: LLPHYKSBIWVQEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.8979714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24419126
• LogD (pH = 7.4): -0.2521641
• Log P: -0.23860002
• 摩尔折射率: 95.8203 cm^3
• 极化性: 37.72982 Å^3

Provided by Chembridge

• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.82