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

• ChemBase编号: 476120
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: n1c(noc1C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)C1COCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C22H29N3O3/c1-22(2,3)18-6-4-16(5-7-18)21(26)25-11-8-15(9-12-25)20-23-19(24-28-20)17-10-13-27-14-17/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: QOPHIDFFHQWONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• 别名: 1-(4-tert-butylbenzoyl)-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): 3.5996442
• LogD (pH = 7.4): 3.5996442
• Log P: 3.5996442
• 摩尔折射率: 109.0688 cm^3
• 极化性: 40.892086 Å^3
• 极化表面积: 68.46 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: 1.94
• LOG S: -3.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4