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

• ChemBase编号: 425427
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n1c(onc1CN1CC(C(=O)Cc2ccccc2)CCC1)c1occc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1noc(n1)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-17(12-15-6-2-1-3-7-15)16-8-4-10-23(13-16)14-19-21-20(26-22-19)18-9-5-11-25-18/h1-3,5-7,9,11,16H,4,8,10,12-14H2
• InChIKey: OXUIRRNBRZGVQN-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}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-(1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-3-piperidinyl)-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401813
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0466175
• LogD (pH = 7.4): 3.716586
• Log P: 3.737458
• 摩尔折射率: 108.7209 cm^3
• 极化性: 37.796677 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 6