1,4-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase编号: 544559
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(noc1C1(CCN(CC1)C)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)(C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H21N3O2/c1-13(4-6-16(2)7-5-13)12-14-11(15-18-12)10-3-8-17-9-10/h10H,3-9H2,1-2H3
• InChIKey: CMJKQLLVAXQBSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1471767
• LogD (pH = 7.4): 0.6445146
• Log P: 1.5576917
• 摩尔折射率: 69.9622 cm^3
• 极化性: 26.322042 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: 0.68
• LOG S: -0.61
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2