4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 619361
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)C(=O)c1ccc[nH]1)C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-12-5-6-15(13(2)20-12)25-18(17(23)24)7-10-21(11-8-18)16(22)14-4-3-9-19-14/h3-6,9,19H,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: BGENQSQCHANTRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.517518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.428363
• LogD (pH = 7.4): -2.4068284
• Log P: -1.374509
• 摩尔折射率: 90.7008 cm^3
• 极化性: 34.66646 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.11
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4