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

• ChemBase编号: 354977
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(CN(Cc2c(C)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1C
• InChI: InChI=1S/C20H28N2O2/c1-16-5-3-4-6-18(16)13-21-10-11-22(19(14-21)9-12-23)15-20-8-7-17(2)24-20/h3-8,19,23H,9-15H2,1-2H3
• InChIKey: QBKLPOSQEITNNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-methylbenzyl)-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): -0.02297062
• LogD (pH = 7.4): 1.7498138
• Log P: 2.6890895
• 摩尔折射率: 98.6731 cm^3
• 极化性: 37.995975 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -1.86
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6