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

• ChemBase编号: 427218
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(o1)COC
• InChI: InChI=1S/C21H30N2O3/c1-25-17-21-8-7-20(26-21)16-22-12-13-23(19(15-22)10-14-24)11-9-18-5-3-2-4-6-18/h2-8,19,24H,9-17H2,1H3
• InChIKey: DKNGOZWNFIXHAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.63921994
• LogD (pH = 7.4): 1.1338996
• Log P: 2.0605457
• 摩尔折射率: 104.6818 cm^3
• 极化性: 40.5957 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -1.45
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8