1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile

• ChemBase编号: 438573
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nc([nH]c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-17-20(26-21(25-17)18-8-4-2-5-9-18)22(28)27-14-12-23(16-24,13-15-27)19-10-6-3-7-11-19/h2-11H,12-15H2,1H3,(H,25,26)
• InChIKey: MCWBSUCGHDEUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• IUPAC传统名: 1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-phenylpiperidine-4-carbonitrile
• 别名: 1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.573091
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.577636
• LogD (pH = 7.4): 3.5834937
• Log P: 3.583828
• 摩尔折射率: 119.7211 cm^3
• 极化性: 41.77432 Å^3
• 极化表面积: 72.78 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: 3.13
• LOG S: -4.84
• 极化表面积: 72.78 Å^2
• 可自由旋转的化学键: 3