1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 579348
• 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)CC2C=CCC2)CC1
• Canonical SMILES: COc1ccccc1OC1(CCN(CC1)C(=O)CC1CCC=C1)C(=O)O
• InChI: InChI=1S/C20H25NO5/c1-25-16-8-4-5-9-17(16)26-20(19(23)24)10-12-21(13-11-20)18(22)14-15-6-2-3-7-15/h2,4-6,8-9,15H,3,7,10-14H2,1H3,(H,23,24)
• InChIKey: BKISCCBLBAKXCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(2-cyclopenten-1-ylacetyl)-4-(2-methoxyphenoxy)-4-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6102653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22784705
• LogD (pH = 7.4): -1.2260989
• Log P: 2.1133475
• 摩尔折射率: 97.124 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.25
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 6