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

• ChemBase编号: 509264
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1C1CCN(C(=O)c2c(C)cccc2)CC1)C1COCC1
• Canonical SMILES: Cc1ccccc1C(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H23N3O3/c1-13-4-2-3-5-16(13)19(23)22-9-6-14(7-10-22)18-20-17(21-25-18)15-8-11-24-12-15/h2-5,14-15H,6-12H2,1H3
• InChIKey: YINVAPSAIMNFMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylbenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(2-methylbenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(2-methylbenzoyl)-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): 2.5102906
• LogD (pH = 7.4): 2.5102909
• Log P: 2.5102909
• 摩尔折射率: 95.4441 cm^3
• 极化性: 35.387463 Å^3
• 极化表面积: 68.46 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: 0.71
• LOG S: -2.3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3