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

• ChemBase编号: 712052
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2oc(cc2)CO)CC1)C
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-14-5-3-4-6-18(14)20-10-9-19(15(2)11-20)12-16-7-8-17(13-21)22-16/h3-8,15,21H,9-13H2,1-2H3
• InChIKey: GVXQZOZYJDGCAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}furan-2-yl)methanol
• IUPAC传统名: (5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}furan-2-yl)methanol
• 别名: (5-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74560183
• LogD (pH = 7.4): 2.4064722
• Log P: 2.7957768
• 摩尔折射率: 89.6936 cm^3
• 极化性: 33.99217 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.49
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 4