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

• ChemBase编号: 440094
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(o1)C
• InChI: InChI=1S/C20H28N2O3/c1-16-6-7-20(25-16)15-21-9-10-22(18(14-21)8-11-23)13-17-4-3-5-19(12-17)24-2/h3-7,12,18,23H,8-11,13-15H2,1-2H3
• InChIKey: APRXUFDYZRDPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[(5-methyl-2-furyl)methyl]-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): -0.38049552
• LogD (pH = 7.4): 1.3745457
• Log P: 2.0179968
• 摩尔折射率: 100.0951 cm^3
• 极化性: 38.739376 Å^3
• 极化表面积: 49.08 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: 3.37
• LOG S: -1.04
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6