1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 780908
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(C(=O)CC2C=CCC2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)CC1CCC=C1)Oc1ccc(nc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-14-7-8-17(15(2)21-14)26-20(19(24)25)9-11-22(12-10-20)18(23)13-16-5-3-4-6-16/h3,5,7-8,16H,4,6,9-13H2,1-2H3,(H,24,25)
• InChIKey: LMKJMQGRNALTNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(cyclopent-2-en-1-yl)acetyl]-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-(cyclopent-2-en-1-ylacetyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.593461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76743275
• LogD (pH = 7.4): -1.752176
• Log P: -0.71363443
• 摩尔折射率: 97.6869 cm^3
• 极化性: 37.623806 Å^3
• 极化表面积: 79.73 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: 2.89
• LOG S: -4.28
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5