2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid

• ChemBase编号: 640637
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: c1(C(N2CCN(CC2)C2CCCC2)C(=O)O)cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)C(N1CCN(CC1)C1CCCC1)C(=O)O
• InChI: InChI=1S/C19H28N2O3/c1-14-13-15(7-8-17(14)24-2)18(19(22)23)21-11-9-20(10-12-21)16-5-3-4-6-16/h7-8,13,16,18H,3-6,9-12H2,1-2H3,(H,22,23)
• InChIKey: FMGOEIHKQSYUIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1433167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42297333
• LogD (pH = 7.4): 0.4233656
• Log P: 0.4330896
• 摩尔折射率: 94.3983 cm^3
• 极化性: 36.96825 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5