1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 667339
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc(oc2)c2ccccc2)CCCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCCN1Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H24N4O2/c1-14(2)18-22-20(26-23-18)17-10-6-7-11-24(17)12-16-13-25-19(21-16)15-8-4-3-5-9-15/h3-5,8-9,13-14,17H,6-7,10-12H2,1-2H3
• InChIKey: LQNHUJIOFOEXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine
• 别名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0254316
• LogD (pH = 7.4): 4.485526
• Log P: 4.496094
• 摩尔折射率: 110.1583 cm^3
• 极化性: 38.57277 Å^3
• 极化表面积: 68.19 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: 0
• Log P: 2.99
• LOG S: -3.31
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5