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

• ChemBase编号: 448127
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(n2nccc2)(C(=O)O)CCN(Cc2nc(no2)c2ccccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)Cc1onc(n1)c1ccccc1)n1cccn1
• InChI: InChI=1S/C18H19N5O3/c24-17(25)18(23-10-4-9-19-23)7-11-22(12-8-18)13-15-20-16(21-26-15)14-5-2-1-3-6-14/h1-6,9-10H,7-8,11-13H2,(H,24,25)
• InChIKey: JYQYOSYSLUWQOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5669317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.906003
• LogD (pH = 7.4): -1.0771906
• Log P: -0.909836
• 摩尔折射率: 116.5037 cm^3
• 极化性: 36.341938 Å^3
• 极化表面积: 97.28 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: 7
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.13
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 5