1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 621310
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: n1c(N2CCC(n3nccc3)(C(=O)O)CC2)onc1c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1onc(n1)c1ccccc1)n1cccn1
• InChI: InChI=1S/C17H17N5O3/c23-15(24)17(22-10-4-9-18-22)7-11-21(12-8-17)16-19-14(20-25-16)13-5-2-1-3-6-13/h1-6,9-10H,7-8,11-12H2,(H,23,24)
• InChIKey: NXEOPXDSJQDDCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8839734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1405883
• LogD (pH = 7.4): -0.48520803
• Log P: 2.7698045
• 摩尔折射率: 112.5359 cm^3
• 极化性: 34.12801 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.7
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 4