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

• ChemBase编号: 691236
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: n1nc(oc1CCc1c(OC)cccc1)CCC(=O)N1CCC(CC1)C
• Canonical SMILES: COc1ccccc1CCc1nnc(o1)CCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C20H27N3O3/c1-15-11-13-23(14-12-15)20(24)10-9-19-22-21-18(26-19)8-7-16-5-3-4-6-17(16)25-2/h3-6,15H,7-14H2,1-2H3
• InChIKey: PQPUJVYLNBTPSZ-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-(4-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}-1-(4-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(3-{5-[2-(2-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-methylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9247096
• LogD (pH = 7.4): 1.9247097
• Log P: 1.9247097
• 摩尔折射率: 100.8506 cm^3
• 极化性: 38.142075 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: 0.8
• LOG S: -4.14
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6