1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine

• ChemBase编号: 388738
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCC1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-3-7-19(8-4-1)11-12-20-13-15-26(16-14-20)17-23-24-22(25-28-23)18-27-21-9-5-2-6-10-21/h1-10,20H,11-18H2
• InChIKey: MYUPMPWOHWSQFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine
• IUPAC传统名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine
• 别名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.438509
• LogD (pH = 7.4): 4.833979
• Log P: 4.993012
• 摩尔折射率: 111.1179 cm^3
• 极化性: 42.5962 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.67
• LOG S: -4.41
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8