2-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethoxy-5-methylphenyl)acetic acid

• ChemBase编号: 570056
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(C(N2CCN(CC2)C2CCCC2)C(=O)O)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1C(N1CCN(CC1)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C20H30N2O4/c1-14-12-16(19(26-3)17(13-14)25-2)18(20(23)24)22-10-8-21(9-11-22)15-6-4-5-7-15/h12-13,15,18H,4-11H2,1-3H3,(H,23,24)
• InChIKey: MAOFVDCNIJWNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethoxy-5-methylphenyl)acetic acid
• IUPAC传统名: (4-cyclopentylpiperazin-1-yl)(2,3-dimethoxy-5-methylphenyl)acetic acid
• 别名: (4-cyclopentylpiperazin-1-yl)(2,3-dimethoxy-5-methylphenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.962907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26968753
• LogD (pH = 7.4): 0.25960138
• Log P: 0.27613872
• 摩尔折射率: 100.8615 cm^3
• 极化性: 39.49241 Å^3
• 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -6.31
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6