3-[(1-benzoylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)propanamide

• ChemBase编号: 729203
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)NCCC(=O)Nc1c(ccc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC1CCN(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-17-8-9-18(2)21(16-17)25-22(27)10-13-24-20-11-14-26(15-12-20)23(28)19-6-4-3-5-7-19/h3-9,16,20,24H,10-15H2,1-2H3,(H,25,27)
• InChIKey: HWJAXEZBFNFVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-benzoylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)propanamide
• IUPAC传统名: 3-[(1-benzoylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)propanamide
• 别名: 3-[(1-benzoylpiperidin-4-yl)amino]-N-(2,5-dimethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.305065
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.11096278
• LogD (pH = 7.4): 0.7843647
• Log P: 3.0911372
• 摩尔折射率: 114.2299 cm^3
• 极化性: 43.014057 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: 1.73
• LOG S: -3.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6