4-{[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}piperidine

• ChemBase编号: 734620
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(n(cnc1c1ccccc1)CC1CCNCC1)c1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1c1n(cnc1c1ccccc1)CC1CCNCC1
• InChI: InChI=1S/C21H27N5/c1-2-13-25-14-12-23-21(25)20-19(18-6-4-3-5-7-18)24-16-26(20)15-17-8-10-22-11-9-17/h3-7,12,14,16-17,22H,2,8-11,13,15H2,1H3
• InChIKey: WIDNLECUNKDMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-phenyl-5-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}piperidine
• IUPAC传统名: 4-{[4-phenyl-5-(1-propylimidazol-2-yl)imidazol-1-yl]methyl}piperidine
• 别名: 5'-phenyl-3'-(piperidin-4-ylmethyl)-1-propyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39339778
• LogD (pH = 7.4): 0.36727986
• Log P: 3.1451943
• 摩尔折射率: 115.7513 cm^3
• 极化性: 42.46163 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6