1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine

• ChemBase编号: 858999
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(ccn1)C)CN1CCN(Cc2cc(c3oc(cc3)C)ccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1cccc(c1)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-17-6-7-20(26-17)19-5-3-4-18(14-19)15-24-10-12-25(13-11-24)16-21-22-8-9-23(21)2/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: XFIMHOKPGCNUSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(5-methylfuran-2-yl)phenyl]methyl}piperazine
• IUPAC传统名: 1-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[3-(5-methyl-2-furyl)benzyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.050998557
• LogD (pH = 7.4): 2.0522702
• Log P: 2.5716412
• 摩尔折射率: 105.1187 cm^3
• 极化性: 41.485275 Å^3
• 极化表面积: 37.44 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: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.95
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 5