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

• ChemBase编号: 663358
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C21H27N5/c1-2-25-11-6-9-18(14-25)21-20(17-7-4-3-5-8-17)24-16-26(21)12-10-19-13-22-15-23-19/h3-5,7-8,13,15-16,18H,2,6,9-12,14H2,1H3,(H,22,23)
• InChIKey: IWPGYRCPWHDNLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7274091
• LogD (pH = 7.4): 0.77928996
• Log P: 2.7645402
• 摩尔折射率: 105.7383 cm^3
• 极化性: 41.681957 Å^3
• 极化表面积: 49.74 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: 2.58
• LOG S: -2.94
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6