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

• ChemBase编号: 569678
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(N2CC(c3[nH]ncc3)CCC2)onc1c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H17N5O/c1-2-5-12(6-3-1)15-18-16(22-20-15)21-10-4-7-13(11-21)14-8-9-17-19-14/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,17,19)
• InChIKey: LGMCNCOYGDXOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4543507
• LogD (pH = 7.4): 3.4547
• Log P: 3.4547045
• 摩尔折射率: 96.3158 cm^3
• 极化性: 31.64957 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.21
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3