5-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-phenylpiperidin-2-one

• ChemBase编号: 513984
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1(COC1)C
• Canonical SMILES: O=C1CCC(CN1CC1(C)COC1)(C)c1ccccc1
• InChI: InChI=1S/C17H23NO2/c1-16(12-20-13-16)10-18-11-17(2,9-8-15(18)19)14-6-4-3-5-7-14/h3-7H,8-13H2,1-2H3
• InChIKey: RAXPBRNBQJMKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[(3-methyloxetan-3-yl)methyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[(3-methyloxetan-3-yl)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): 2.187878
• LogD (pH = 7.4): 2.1878784
• Log P: 2.1878784
• 摩尔折射率: 78.9019 cm^3
• 极化性: 31.026537 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.72
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3