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

• ChemBase编号: 624531
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(CN(Cc2oc(cc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(o1)C
• InChI: InChI=1S/C19H25FN2O2/c1-15-2-7-19(24-15)14-21-9-10-22(18(13-21)8-11-23)12-16-3-5-17(20)6-4-16/h2-7,18,23H,8-14H2,1H3
• InChIKey: QCWMMYCEMIGDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.013563944
• LogD (pH = 7.4): 1.7508353
• Log P: 2.3183699
• 摩尔折射率: 93.8483 cm^3
• 极化性: 35.876385 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: 3.59
• LOG S: -1.53
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6