3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 678592
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H25N3O2/c1-14-12-15(2)22-16(3)19(14)23-21(26)24-11-7-10-18(13-24)20(25)17-8-5-4-6-9-17/h4-6,8-9,12,18H,7,10-11,13H2,1-3H3,(H,23,26)
• InChIKey: FEZQQHWWIXDBOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-benzoyl-N-(2,4,6-trimethylpyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.702637
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7134589
• LogD (pH = 7.4): 2.787963
• Log P: 2.8665092
• 摩尔折射率: 103.5034 cm^3
• 极化性: 38.863483 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.54
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3