1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 675091
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)Nc2c(onc2C)C)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)C(=O)Nc1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C16H21N5O4/c1-10-8-17-21(9-10)16(14(22)23)4-6-20(7-5-16)15(24)18-13-11(2)19-25-12(13)3/h8-9H,4-7H2,1-3H3,(H,18,24)(H,22,23)
• InChIKey: JDVZQKOBEQSMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(dimethyl-1,2-oxazol-4-yl)carbamoyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-{[(3,5-dimethylisoxazol-4-yl)amino]carbonyl}-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.684709
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3473337
• LogD (pH = 7.4): -2.8387387
• Log P: 0.3591329
• 摩尔折射率: 102.1643 cm^3
• 极化性: 33.17243 Å^3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.3
• 极化表面积: 113.49 Å^2
• 可自由旋转的化学键: 3