1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 738885
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: c1(C(=O)N2CCC(n3cncc3)(C(=O)O)CC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)(C(=O)O)n1ccnc1)C
• InChI: InChI=1S/C15H18N4O4/c1-10-12(11(2)23-17-10)13(20)18-6-3-15(4-7-18,14(21)22)19-8-5-16-9-19/h5,8-9H,3-4,6-7H2,1-2H3,(H,21,22)
• InChIKey: JEOVSJMNSYPWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.739821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2472843
• LogD (pH = 7.4): -1.9649312
• Log P: -1.2209966
• 摩尔折射率: 81.6099 cm^3
• 极化性: 30.077963 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: -1.01
• LOG S: -1.97
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3