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

• ChemBase编号: 440073
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(noc1C1CCN(Cc2nc(oc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-19-16(12-23-13)11-22-9-7-15(8-10-22)18-20-17(21-24-18)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3
• InChIKey: UYDOGLHFOPNKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.425389
• LogD (pH = 7.4): 2.746054
• Log P: 2.8742602
• 摩尔折射率: 101.4927 cm^3
• 极化性: 34.818226 Å^3
• 极化表面积: 68.19 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: 0
• Log P: 2.26
• LOG S: -2.49
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 4