1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one

• ChemBase编号: 565437
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(onc1CN1CCC(CC1)(C(=O)C)c1ccccc1)c1occc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1noc(n1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c1-15(24)20(16-6-3-2-4-7-16)9-11-23(12-10-20)14-18-21-19(26-22-18)17-8-5-13-25-17/h2-8,13H,9-12,14H2,1H3
• InChIKey: KSRYIXHMXYNBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenylpiperidin-4-yl)ethanone
• 别名: 1-(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.675766
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7481413
• LogD (pH = 7.4): 3.50548
• Log P: 3.5324626
• 摩尔折射率: 108.749 cm^3
• 极化性: 37.79571 Å^3
• 极化表面积: 72.37 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: 2.46
• LOG S: -2.85
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5