N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

• ChemBase编号: 506481
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(NCC1CN(Cc2ccc(NC(=O)C)cc2)CCC1)C(C)(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)CNC(=O)C(C)(C)C
• InChI: InChI=1S/C20H31N3O2/c1-15(24)22-18-9-7-16(8-10-18)13-23-11-5-6-17(14-23)12-21-19(25)20(2,3)4/h7-10,17H,5-6,11-14H2,1-4H3,(H,21,25)(H,22,24)
• InChIKey: NSUNKPDWRHPOFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• IUPAC传统名: N-({1-[(4-acetamidophenyl)methyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide
• 别名: N-({1-[4-(acetylamino)benzyl]piperidin-3-yl}methyl)-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 14.343398
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.54280144
• LogD (pH = 7.4): 1.1619022
• Log P: 2.4840713
• 摩尔折射率: 102.7109 cm^3
• 极化性: 39.3089 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.83
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6