N-[(4-acetamidophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide

• ChemBase编号: 445363
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(CC(=O)NCc2ccc(NC(=O)C)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)CC(=O)NCc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C17H25N3O3/c1-13(22)19-16-4-2-14(3-5-16)10-18-17(23)11-20-8-6-15(12-21)7-9-20/h2-5,15,21H,6-12H2,1H3,(H,18,23)(H,19,22)
• InChIKey: KMIAHEPPPOVLIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-acetamidophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(4-acetamidophenyl)methyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
• 别名: N-[4-(acetylamino)benzyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.282439
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0936952
• LogD (pH = 7.4): -0.48818922
• Log P: -0.17426994
• 摩尔折射率: 90.8095 cm^3
• 极化性: 34.41142 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.08
• LOG S: -2.91
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6