2-ethoxy-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 463724
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)COCC)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: CCOCC(=O)N1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C17H25NO3/c1-2-21-13-17(20)18-12-4-3-5-15(18)9-6-14-7-10-16(19)11-8-14/h7-8,10-11,15,19H,2-6,9,12-13H2,1H3
• InChIKey: IVVPVKRTOARJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-{2-[1-(ethoxyacetyl)piperidin-2-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6639786
• LogD (pH = 7.4): 2.6606486
• Log P: 2.664021
• 摩尔折射率: 83.223 cm^3
• 极化性: 32.358894 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6