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

• ChemBase编号: 858171
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(Cc2c(C)cccc2)C(CN(Cc2oc(cc2)COC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1ccc(o1)COC
• InChI: InChI=1S/C21H30N2O3/c1-17-5-3-4-6-18(17)13-23-11-10-22(14-19(23)9-12-24)15-20-7-8-21(26-20)16-25-2/h3-8,19,24H,9-16H2,1-2H3
• InChIKey: NXFZAUNRMKLIDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.38536465
• LogD (pH = 7.4): 1.3887355
• Log P: 2.285306
• 摩尔折射率: 104.968 cm^3
• 极化性: 40.59287 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.18
• LOG S: -1.02
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 7