(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)methanol

• ChemBase编号: 455656
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(C(=O)c2ccc(OCC(=C)C)cc2)C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1C(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H23NO3/c1-13(2)12-21-16-8-6-14(7-9-16)17(20)18-10-4-3-5-15(18)11-19/h6-9,15,19H,1,3-5,10-12H2,2H3
• InChIKey: YSKFQKWPVOYHLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)methanol
• 别名: (1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.093942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3082092
• LogD (pH = 7.4): 2.3082092
• Log P: 2.3082092
• 摩尔折射率: 82.9422 cm^3
• 极化性: 31.89838 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.66
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5