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

• ChemBase编号: 558896
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(nonc1C)OCCN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: O=C1CCC(CN1CCOc1nonc1C)(C)c1ccccc1
• InChI: InChI=1S/C17H21N3O3/c1-13-16(19-23-18-13)22-11-10-20-12-17(2,9-8-15(20)21)14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3
• InChIKey: OZESDEPBNNBTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-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): 1.9241356
• LogD (pH = 7.4): 1.9241357
• Log P: 1.9241357
• 摩尔折射率: 86.5481 cm^3
• 极化性: 32.71521 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: 2.69
• LOG S: -4.39
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5