2-(2,6-dichlorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 558958
• 分子式: C14H17Cl2NO3
• 平均质量: 318.19568
• 单一同位素质量: 317.05854877
• SMILES: C(=O)(N1CC(O)(CO)CCC1)Cc1c(Cl)cccc1Cl
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H17Cl2NO3/c15-11-3-1-4-12(16)10(11)7-13(19)17-6-2-5-14(20,8-17)9-18/h1,3-4,18,20H,2,5-9H2
• InChIKey: UCMVQKQKAAJODJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dichlorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,6-dichlorophenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-[(2,6-dichlorophenyl)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): 1.4686221
• LogD (pH = 7.4): 1.4686219
• Log P: 1.4686222
• 摩尔折射率: 78.2762 cm^3
• 极化性: 30.614946 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: 1.43
• LOG S: -2.74
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3