1-(cyclohex-3-ene-1-carbonyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 783087
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: C1(C(=O)O)(Oc2c(OC)cccc2)CCN(C(=O)C2CC=CCC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)C1CCC=CC1)C(=O)O
• InChI: InChI=1S/C20H25NO5/c1-25-16-9-5-6-10-17(16)26-20(19(23)24)11-13-21(14-12-20)18(22)15-7-3-2-4-8-15/h2-3,5-6,9-10,15H,4,7-8,11-14H2,1H3,(H,23,24)
• InChIKey: QRNBRPMAPUWRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclohex-3-ene-1-carbonyl)-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(3-cyclohexen-1-ylcarbonyl)-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6979325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5684406
• LogD (pH = 7.4): -0.93701905
• Log P: 2.3693147
• 摩尔折射率: 97.1499 cm^3
• 极化性: 37.513016 Å^3
• 极化表面积: 76.07 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: 2.95
• LOG S: -4.34
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5