(2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide

• ChemBase编号: 674438
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1([C@H](C(=O)N)Cc2nc[nH]c2)CC(CCC1=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: NC(=O)[C@@H](N1CC(CCC1=O)(c1ccccc1)c1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C23H24N4O2/c24-22(29)20(13-19-14-25-16-26-19)27-15-23(12-11-21(27)28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,14,16,20H,11-13,15H2,(H2,24,29)(H,25,26)/t20-/m0/s1
• InChIKey: XUIUBNGFPXSDFS-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide
• IUPAC传统名: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide
• 别名: (2S)-3-(1H-imidazol-4-yl)-2-(2-oxo-5,5-diphenylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.0911045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1244643
• LogD (pH = 7.4): 1.8564471
• Log P: 1.9067018
• 摩尔折射率: 120.7064 cm^3
• 极化性: 42.746105 Å^3
• 极化表面积: 92.08 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: 2.09
• LOG S: -3.8
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 6