1-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 597904
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(ncn1CCN1CC(C(=O)N)CCC1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C20H24N6O/c21-19(27)16-7-4-10-25(13-16)11-12-26-14-24-17(15-5-2-1-3-6-15)18(26)20-22-8-9-23-20/h1-3,5-6,8-9,14,16H,4,7,10-13H2,(H2,21,27)(H,22,23)
• InChIKey: LBCRSGMLMGGRIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-[2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.025498
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3044236
• LogD (pH = 7.4): -0.5696598
• Log P: 1.3785489
• 摩尔折射率: 114.6768 cm^3
• 极化性: 41.848454 Å^3
• 极化表面积: 92.83 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: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 6