1-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenylpiperidine

• ChemBase编号: 573946
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(noc1CN1CCC(CC1)c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-4-14(5-3-1)15-6-9-21(10-7-15)12-17-19-18(20-23-17)16-8-11-22-13-16/h1-5,15-16H,6-13H2
• InChIKey: DFQZVFBQWYGRGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9676392
• LogD (pH = 7.4): 2.4726079
• Log P: 2.6943464
• 摩尔折射率: 89.9495 cm^3
• 极化性: 34.04998 Å^3
• 极化表面积: 51.39 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: 1.87
• LOG S: -2.08
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4