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

• ChemBase编号: 529723
• 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(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: Cc1cnn(c1)C1(CCN(CC1)Cc1coc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-15-11-21-24(12-15)20(19(25)26)7-9-23(10-8-20)13-17-14-27-18(22-17)16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3,(H,25,26)
• InChIKey: CVMFHMXJAYKTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7353525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28752512
• LogD (pH = 7.4): -0.40500662
• Log P: -0.28742605
• 摩尔折射率: 121.4795 cm^3
• 极化性: 38.952904 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: 2.51
• LOG S: -6.08
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5