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

• ChemBase编号: 760622
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(noc1C)C1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C13H21N3O2/c1-10-14-13(15-18-10)12-2-5-16(6-3-12)8-11-4-7-17-9-11/h11-12H,2-9H2,1H3
• InChIKey: BEKBOYCKIMGMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(oxolan-3-ylmethyl)piperidine
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(tetrahydrofuran-3-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.370945
• LogD (pH = 7.4): -0.7220559
• Log P: 0.9054177
• 摩尔折射率: 70.0592 cm^3
• 极化性: 26.323172 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.36
• LOG S: -0.33
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3