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

• ChemBase编号: 496945
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c2oc(cc2)CC)c(ncn1CCN1CC(CO)CCC1)c1ccccc1
• Canonical SMILES: OCC1CCCN(C1)CCn1cnc(c1c1ccc(o1)CC)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-20-10-11-21(28-20)23-22(19-8-4-3-5-9-19)24-17-26(23)14-13-25-12-6-7-18(15-25)16-27/h3-5,8-11,17-18,27H,2,6-7,12-16H2,1H3
• InChIKey: JETLAKNJPUGQOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.004434594
• LogD (pH = 7.4): 1.5531785
• Log P: 3.299946
• 摩尔折射率: 112.2146 cm^3
• 极化性: 45.649715 Å^3
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.13
• 极化表面积: 54.43 Å^2
• 可自由旋转的化学键: 7