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

• ChemBase编号: 473667
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(C(CN(Cc2c(c3occc3)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C23H28N2O3/c1-18-8-9-21(28-18)17-25-12-11-24(16-20(25)10-13-26)15-19-5-2-3-6-22(19)23-7-4-14-27-23/h2-9,14,20,26H,10-13,15-17H2,1H3
• InChIKey: YGCIICQNESNBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.26126644
• LogD (pH = 7.4): 2.035961
• Log P: 2.88314
• 摩尔折射率: 111.159 cm^3
• 极化性: 44.056713 Å^3
• 极化表面积: 52.99 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: 1
• Log P: 4.42
• LOG S: -2.7
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 7