2-(2-ethylphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

• ChemBase编号: 783176
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(c2c(CC)cccc2)C(=O)O)CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: CCc1ccccc1C(N1CCC(CC1)CCN1CCCC1=O)C(=O)O
• InChI: InChI=1S/C21H30N2O3/c1-2-17-6-3-4-7-18(17)20(21(25)26)23-14-10-16(11-15-23)9-13-22-12-5-8-19(22)24/h3-4,6-7,16,20H,2,5,8-15H2,1H3,(H,25,26)
• InChIKey: UXXCWFMKXYZZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethylphenyl)-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid
• IUPAC传统名: (2-ethylphenyl)({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl})acetic acid
• 别名: (2-ethylphenyl){4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 1.7149178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13993227
• LogD (pH = 7.4): 0.13936277
• Log P: 0.13995542
• 摩尔折射率: 102.1864 cm^3
• 极化性: 39.657368 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7