(2R,6S)-2,6-dimethyl-1-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 416280
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: n1c(onc1CC1OCCC1)CN1[C@@H](CCC[C@@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1onc(n1)CC1CCCO1)C
• InChI: InChI=1S/C15H25N3O2/c1-11-5-3-6-12(2)18(11)10-15-16-14(17-20-15)9-13-7-4-8-19-13/h11-13H,3-10H2,1-2H3/t11-,12+,13?
• InChIKey: SBRBQESALDXQRL-FUNVUKJBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-1-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-1-{[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: (2R*,6S*)-2,6-dimethyl-1-{[3-(tetrahydro-2-furanylmethyl)-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): 0.37974125
• LogD (pH = 7.4): 2.0381727
• Log P: 2.4172993
• 摩尔折射率: 78.5118 cm^3
• 极化性: 30.068808 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: 1.8
• LOG S: -1.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4