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

• ChemBase编号: 500614
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc(oc2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1coc(n1)c1ccccc1)n1cccn1
• InChI: InChI=1S/C19H20N4O3/c24-18(25)19(23-10-4-9-20-23)7-11-22(12-8-19)13-16-14-26-17(21-16)15-5-2-1-3-6-15/h1-6,9-10,14H,7-8,11-13H2,(H,24,25)
• InChIKey: QZURMFGMRJHALV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6423671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8046319
• LogD (pH = 7.4): -0.9280449
• Log P: -0.8055468
• 摩尔折射率: 116.4383 cm^3
• 极化性: 37.191036 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: 2.05
• LOG S: -5.59
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 5