4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol

• ChemBase编号: 726189
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(CN(Cc2ccc(cc2)O)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H26N2O3/c1-15-2-7-19(24-15)14-21-10-9-20(13-17(21)8-11-22)12-16-3-5-18(23)6-4-16/h2-7,17,22-23H,8-14H2,1H3
• InChIKey: CEISZIKYHZZYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• IUPAC传统名: 4-{[3-(2-hydroxyethyl)-4-[(5-methylfuran-2-yl)methyl]piperazin-1-yl]methyl}phenol
• 别名: 4-({3-(2-hydroxyethyl)-4-[(5-methyl-2-furyl)methyl]-1-piperazinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 9.503058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5681232
• LogD (pH = 7.4): 1.1895211
• Log P: 1.7116085
• 摩尔折射率: 95.6128 cm^3
• 极化性: 36.825233 Å^3
• 极化表面积: 60.08 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: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -0.94
• 极化表面积: 60.08 Å^2
• 可自由旋转的化学键: 6