3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)piperidine

• ChemBase编号: 454483
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(onc1C)C1CN(C2CCOCC2)CCC1
• Canonical SMILES: Cc1noc(n1)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C13H21N3O2/c1-10-14-13(18-15-10)11-3-2-6-16(9-11)12-4-7-17-8-5-12/h11-12H,2-9H2,1H3
• InChIKey: DUQMXOJCAZWVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(oxan-4-yl)piperidine
• 别名: 3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3017206
• LogD (pH = 7.4): -0.6700881
• Log P: 0.9979944
• 摩尔折射率: 69.787 cm^3
• 极化性: 26.32298 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -1.96
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2