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

• ChemBase编号: 372292
• 分子式: C16H23NO5
• 平均质量: 309.35752
• 单一同位素质量: 309.15762284
• SMILES: N1(C(=O)Cc2c(c(OC)ccc2)OC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C16H23NO5/c1-21-13-6-3-5-12(15(13)22-2)9-14(19)17-8-4-7-16(20,10-17)11-18/h3,5-6,18,20H,4,7-11H2,1-2H3
• InChIKey: GSSKQJNAGVMWPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559789
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.054809745
• LogD (pH = 7.4): -0.054809984
• Log P: -0.054809682
• 摩尔折射率: 81.593 cm^3
• 极化性: 31.85703 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -1.42
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 5