3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(piperidin-1-yl)propan-1-one

• ChemBase编号: 399351
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCCCC1
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H25N3O3/c1-24-16-8-4-3-7-15(16)9-10-17-20-21-18(25-17)11-12-19(23)22-13-5-2-6-14-22/h3-4,7-8H,2,5-6,9-14H2,1H3
• InChIKey: HDTRLFWEFUUDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(piperidin-1-yl)propan-1-one
• 别名: 1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6376904
• LogD (pH = 7.4): 1.6376907
• Log P: 1.6376907
• 摩尔折射率: 96.302 cm^3
• 极化性: 36.305138 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: 0.28
• LOG S: -3.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6