2-(2-{1-[(2-phenylphenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 648879
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(c(ncc1)C1CCN(Cc2c(c3ccccc3)cccc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H26N4O/c24-22(28)17-27-15-12-25-23(27)19-10-13-26(14-11-19)16-20-8-4-5-9-21(20)18-6-2-1-3-7-18/h1-9,12,15,19H,10-11,13-14,16-17H2,(H2,24,28)
• InChIKey: NDFNSMPHVIZQEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[(2-phenylphenyl)methyl]piperidin-4-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[(2-phenylphenyl)methyl]piperidin-4-yl}imidazol-1-yl)acetamide
• 别名: 2-{2-[1-(2-biphenylylmethyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.889155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3595843
• LogD (pH = 7.4): 0.6062842
• Log P: 2.7308817
• 摩尔折射率: 111.7321 cm^3
• 极化性: 44.387714 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 2.34
• LOG S: -3.93
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 6