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

• ChemBase编号: 781784
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n1c(c[nH]c1C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-3-4-17(23-13)12-21-7-6-20(11-16(21)5-8-22)10-15-9-18-14(2)19-15/h3-4,9,16,22H,5-8,10-12H2,1-2H3,(H,18,19)
• InChIKey: UVFCYJDKUXLEJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0106287
• LogD (pH = 7.4): -0.29794678
• Log P: 0.26173463
• 摩尔折射率: 90.5052 cm^3
• 极化性: 34.804203 Å^3
• 极化表面积: 68.53 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.35
• 极化表面积: 68.53 Å^2
• 可自由旋转的化学键: 6