N-(3,5-dimethoxyphenyl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide

• ChemBase编号: 476168
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: C1(CCN(CC(=O)Nc2cc(cc(c2)OC)OC)CC1)(c1ncccc1)O
• Canonical SMILES: COc1cc(NC(=O)CN2CCC(CC2)(O)c2ccccn2)cc(c1)OC
• InChI: InChI=1S/C20H25N3O4/c1-26-16-11-15(12-17(13-16)27-2)22-19(24)14-23-9-6-20(25,7-10-23)18-5-3-4-8-21-18/h3-5,8,11-13,25H,6-7,9-10,14H2,1-2H3,(H,22,24)
• InChIKey: AJCBEKUYABJZEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]acetamide
• 别名: N-(3,5-dimethoxyphenyl)-2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.720406
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.100214235
• LogD (pH = 7.4): 0.8725942
• Log P: 0.92159146
• 摩尔折射率: 102.974 cm^3
• 极化性: 39.569775 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.66
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 6