3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-propoxypiperidin-1-yl)propan-1-one

• ChemBase编号: 644947
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(noc1CCC(=O)N1CC(OCCC)CCC1)c1ccccc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H25N3O3/c1-2-13-24-16-9-6-12-22(14-16)18(23)11-10-17-20-19(21-25-17)15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: CQMZAOFKRBWIMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-propoxypiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-(3-propoxypiperidin-1-yl)propan-1-one
• 别名: 1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-3-propoxypiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9911876
• LogD (pH = 7.4): 2.9911876
• Log P: 2.9911876
• 摩尔折射率: 106.5621 cm^3
• 极化性: 37.14635 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7