2-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenoxy}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 648278
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1c1cc(OCC(=O)N2CCCCC2)ccc1)C1COCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1cccc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C19H23N3O4/c23-17(22-8-2-1-3-9-22)13-25-16-6-4-5-14(11-16)19-20-18(21-26-19)15-7-10-24-12-15/h4-6,11,15H,1-3,7-10,12-13H2
• InChIKey: VLTMZSBOQFQJQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenoxy}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenoxy}-1-(piperidin-1-yl)ethanone
• 别名: 1-({3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]phenoxy}acetyl)piperidine

理论计算性质

JChem

• Acid pKa: 16.586689
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1896005
• LogD (pH = 7.4): 2.1896007
• Log P: 2.1896007
• 摩尔折射率: 106.7012 cm^3
• 极化性: 37.043495 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.38
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5