1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 770000
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(C(=O)N2CCC(n3nccc3)(C(=O)O)CC2)c(nc(o1)C)C
• Canonical SMILES: Cc1nc(c(o1)C(=O)N1CCC(CC1)(C(=O)O)n1cccn1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-12(23-11(2)17-10)13(20)18-8-4-15(5-9-18,14(21)22)19-7-3-6-16-19/h3,6-7H,4-5,8-9H2,1-2H3,(H,21,22)
• InChIKey: WLRZOHAIAARFQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6619565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5159476
• LogD (pH = 7.4): -3.9935386
• Log P: -0.78969735
• 摩尔折射率: 91.0977 cm^3
• 极化性: 30.075832 Å^3
• 极化表面积: 101.46 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: 1
• Log P: -1.37
• LOG S: -1.66
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3