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

• ChemBase编号: 542417
• 分子式: C19H25FN2O2
• 平均质量: 332.4124032
• 单一同位素质量: 332.19000627
• SMILES: N1(C(CN(Cc2c(F)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN2O2/c1-15-6-7-18(24-15)14-22-10-9-21(13-17(22)8-11-23)12-16-4-2-3-5-19(16)20/h2-7,17,23H,8-14H2,1H3
• InChIKey: DUVAKGDUBCZLIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(2-fluorobenzyl)-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): 0.11272036
• LogD (pH = 7.4): 1.82518
• Log P: 2.3183699
• 摩尔折射率: 93.8483 cm^3
• 极化性: 35.876236 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: -1.69
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 6