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

• ChemBase编号: 850853
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(Oc2c(nc(cc2)C)C)(C(=O)O)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)Cc1ncc[nH]1)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-12-3-4-14(13(2)20-12)24-17(16(22)23)5-9-21(10-6-17)11-15-18-7-8-19-15/h3-4,7-8H,5-6,9-11H2,1-2H3,(H,18,19)(H,22,23)
• InChIKey: ALRBFMLSDHISSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9599047
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2144837
• LogD (pH = 7.4): -2.206618
• Log P: -1.9371066
• 摩尔折射率: 88.0172 cm^3
• 极化性: 34.273544 Å^3
• 极化表面积: 91.34 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: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -4.87
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 5