1-(2-methoxy-2-methylpropyl)-5-methyl-5-phenylpiperidin-2-one

• ChemBase编号: 780022
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC(OC)(C)C
• Canonical SMILES: COC(CN1CC(C)(CCC1=O)c1ccccc1)(C)C
• InChI: InChI=1S/C17H25NO2/c1-16(2,20-4)12-18-13-17(3,11-10-15(18)19)14-8-6-5-7-9-14/h5-9H,10-13H2,1-4H3
• InChIKey: RAXMLKNRGZRYCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-2-methylpropyl)-5-methyl-5-phenylpiperidin-2-one
• IUPAC传统名: 1-(2-methoxy-2-methylpropyl)-5-methyl-5-phenylpiperidin-2-one
• 别名: 1-(2-methoxy-2-methylpropyl)-5-methyl-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.615589
• LogD (pH = 7.4): 2.6155894
• Log P: 2.6155894
• 摩尔折射率: 80.8208 cm^3
• 极化性: 31.758184 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.83
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4