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

• ChemBase编号: 716591
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H30N4O2/c1-4-19-20-15(3)18(21-19)13-22-8-9-23(16(11-22)7-10-24)12-17-6-5-14(2)25-17/h5-6,16,24H,4,7-13H2,1-3H3,(H,20,21)
• InChIKey: JNBJXAXAYKDSCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.4485445
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4502795
• LogD (pH = 7.4): 0.28986531
• Log P: 0.9321699
• 摩尔折射率: 100.1233 cm^3
• 极化性: 38.40837 Å^3
• 极化表面积: 68.53 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: 5
• 质子供体: 2
• Log P: 2.3
• LOG S: -2.24
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6