3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 483448
• 分子式: C17H25NO5
• 平均质量: 323.3841
• 单一同位素质量: 323.17327291
• SMILES: N1(C(=O)CCc2cc(c(cc2)OC)OC)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H25NO5/c1-22-14-6-4-13(10-15(14)23-2)5-7-16(20)18-9-3-8-17(21,11-18)12-19/h4,6,10,19,21H,3,5,7-9,11-12H2,1-2H3
• InChIKey: AVKFYKMCHWQUBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3,4-dimethoxyphenyl)propanoyl]-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.38975877
• LogD (pH = 7.4): 0.38975868
• Log P: 0.38975897
• 摩尔折射率: 86.194 cm^3
• 极化性: 33.691303 Å^3
• 极化表面积: 79.23 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: 5
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.96
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 6