2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 382091
• 分子式: C16H23NO3
• 平均质量: 277.35872
• 单一同位素质量: 277.1677936
• SMILES: N1(C(=O)Cc2c(ccc(c2)C)C)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H23NO3/c1-12-4-5-13(2)14(8-12)9-15(19)17-7-3-6-16(20,10-17)11-18/h4-5,8,18,20H,3,6-7,9-11H2,1-2H3
• InChIKey: RIPBQRNAZZPDEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,5-dimethylphenyl)acetyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559789
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2873755
• LogD (pH = 7.4): 1.2873753
• Log P: 1.2873756
• 摩尔折射率: 78.749 cm^3
• 极化性: 30.30766 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.2
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3