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

• ChemBase编号: 693399
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(onc1COC)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H23N3O2/c1-17(14-7-4-3-5-8-14)9-6-10-20(13-17)11-16-18-15(12-21-2)19-22-16/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: REFRADONTSUAIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0604274
• LogD (pH = 7.4): 2.6492376
• Log P: 2.9419475
• 摩尔折射率: 86.7283 cm^3
• 极化性: 33.01101 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.21
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5