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

• ChemBase编号: 333146
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)Cc1nc(no1)CCOC
• Canonical SMILES: COCCc1noc(n1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C18H23N3O3/c1-18(14-6-4-3-5-7-14)10-8-17(22)21(13-18)12-16-19-15(20-24-16)9-11-23-2/h3-7H,8-13H2,1-2H3
• InChIKey: ILVIUYCMDWHDQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-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): 2.2517815
• LogD (pH = 7.4): 2.2517815
• Log P: 2.2517815
• 摩尔折射率: 91.0532 cm^3
• 极化性: 34.556614 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.47
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6