4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 334050
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2cc(no2)c2ccccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1onc(c1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-15-12-21-24(13-15)20(19(25)26)7-9-23(10-8-20)14-17-11-18(22-27-17)16-5-3-2-4-6-16/h2-6,11-13H,7-10,14H2,1H3,(H,25,26)
• InChIKey: MESALAUKEQQRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylpyrazol-1-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(3-phenylisoxazol-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.700707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04130728
• LogD (pH = 7.4): -0.06511484
• Log P: -0.038266838
• 摩尔折射率: 112.2744 cm^3
• 极化性: 39.623386 Å^3
• 极化表面积: 84.39 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: 1
• Log P: 1.83
• LOG S: -5.5
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5