(2R,6S)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylpiperidine

• ChemBase编号: 698299
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(noc1CN1[C@H](CCC[C@H]1C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C17H23N3O2/c1-12-5-4-6-13(2)20(12)11-16-18-17(19-22-16)14-7-9-15(21-3)10-8-14/h7-10,12-13H,4-6,11H2,1-3H3/t12-,13+
• InChIKey: QAWNFJFXYVGJPE-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2,6-dimethylpiperidine

理论计算性质

Provided by Chembridge

• Log P: 3.7
• LOG S: -1.78
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 97.3977 cm^3
• 极化性: 33.756992 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1530162
• LogD (pH = 7.4): 2.9327857
• Log P: 3.6675603