2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 329450
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C22H32N2O4/c1-3-27-22-7-5-18(12-19(22)16-26)13-23-9-10-24(20(14-23)8-11-25)15-21-6-4-17(2)28-21/h4-7,12,20,25-26H,3,8-11,13-16H2,1-2H3
• InChIKey: PCAPUKHDLROHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-{4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.649725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7712116
• LogD (pH = 7.4): 0.98051137
• Log P: 1.607455
• 摩尔折射率: 111.6596 cm^3
• 极化性: 43.036076 Å^3
• 极化表面积: 69.31 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: 6
• 质子供体: 2
• Log P: 2.86
• LOG S: -1.29
• 极化表面积: 69.31 Å^2
• 可自由旋转的化学键: 7