1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 695805
• 分子式: C15H17ClN4O4
• 平均质量: 352.77288
• 单一同位素质量: 352.09383272
• SMILES: C1(n2nccc2)(C(=O)O)CCN(C(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1cccn1)CCc1onc(c1)Cl
• InChI: InChI=1S/C15H17ClN4O4/c16-12-10-11(24-18-12)2-3-13(21)19-8-4-15(5-9-19,14(22)23)20-7-1-6-17-20/h1,6-7,10H,2-5,8-9H2,(H,22,23)
• InChIKey: ZILDGCJEXGGFLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8694377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.050202
• LogD (pH = 7.4): -2.6403031
• Log P: 0.5927062
• 摩尔折射率: 97.4706 cm^3
• 极化性: 32.448524 Å^3
• 极化表面积: 101.46 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: 0.56
• LOG S: -2.25
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5