1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 703956
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(noc1COC)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: COCc1onc(n1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-17(13-6-4-3-5-7-13)9-8-16(21)20(12-17)10-14-18-15(11-22-2)23-19-14/h3-7H,8-12H2,1-2H3
• InChIKey: KTENTCBMXRJTGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.061001
• LogD (pH = 7.4): 2.061001
• Log P: 2.061001
• 摩尔折射率: 86.3538 cm^3
• 极化性: 32.795998 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.94
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5