4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 773511
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(noc2c1CCCC2)C(=O)N1CCC(n2nccc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1noc2c1CCCC2)n1cccn1
• InChI: InChI=1S/C17H20N4O4/c22-15(14-12-4-1-2-5-13(12)25-19-14)20-10-6-17(7-11-20,16(23)24)21-9-3-8-18-21/h3,8-9H,1-2,4-7,10-11H2,(H,23,24)
• InChIKey: NEKZNDXSGZWHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-pyrazol-1-yl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6226237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7042394
• LogD (pH = 7.4): -2.1577506
• Log P: 1.0532938
• 摩尔折射率: 100.0623 cm^3
• 极化性: 33.015118 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: 0.13
• LOG S: -3.13
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3