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

• ChemBase编号: 568293
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: n1c(noc1C1CCN(C(=O)c2cc(n3nccc3)ccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H21N5O2/c29-23(19-8-4-9-20(16-19)28-13-5-12-24-28)27-14-10-18(11-15-27)22-25-21(26-30-22)17-6-2-1-3-7-17/h1-9,12-13,16,18H,10-11,14-15H2
• InChIKey: AFQSGYRVIZKTRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8181167
• LogD (pH = 7.4): 3.8181732
• Log P: 3.818174
• 摩尔折射率: 125.5556 cm^3
• 极化性: 43.695465 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.58
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4