N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide

• ChemBase编号: 531934
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)c1ccc(CN2CC(O)(CCC2)C)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)CN1CCCC(C1)(C)O
• InChI: InChI=1S/C22H27N3O3/c1-16(26)23-19-5-3-6-20(13-19)24-21(27)18-9-7-17(8-10-18)14-25-12-4-11-22(2,28)15-25/h3,5-10,13,28H,4,11-12,14-15H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: SRWXVNUFNCCJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-acetamidophenyl)-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide
• 别名: N-[3-(acetylamino)phenyl]-4-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.584191
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.75367427
• LogD (pH = 7.4): 0.9388215
• Log P: 2.300277
• 摩尔折射率: 113.1389 cm^3
• 极化性: 42.11755 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.96
• LOG S: -3.66
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5