2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 626379
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(n(ccn1)CC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1nccn1CC
• InChI: InChI=1S/C18H28N4O2/c1-3-21-8-7-19-18(21)14-20-9-10-22(16(12-20)6-11-23)13-17-5-4-15(2)24-17/h4-5,7-8,16,23H,3,6,9-14H2,1-2H3
• InChIKey: LLZVTWCGPQRXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylimidazol-2-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7736051
• LogD (pH = 7.4): 0.27893177
• Log P: 0.7108485
• 摩尔折射率: 95.559 cm^3
• 极化性: 36.641144 Å^3
• 极化表面积: 57.67 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -1.55
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6