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

• ChemBase编号: 624296
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1C1CCN(C(=O)c2ccc(cc2)OC)CC1)C1COCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H23N3O4/c1-24-16-4-2-14(3-5-16)19(23)22-9-6-13(7-10-22)18-20-17(21-26-18)15-8-11-25-12-15/h2-5,13,15H,6-12H2,1H3
• InChIKey: UFXUVUQAUZDNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8143996
• LogD (pH = 7.4): 1.8143997
• Log P: 1.8143997
• 摩尔折射率: 96.8661 cm^3
• 极化性: 36.168785 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.47
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4