[5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)furan-2-yl]methanol

• ChemBase编号: 841370
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c1(oc(cc1)CO)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O2/c18-15-3-1-2-14(10-15)11-19-6-8-20(9-7-19)12-16-4-5-17(13-21)22-16/h1-5,10,21H,6-9,11-13H2
• InChIKey: CLYOZNHHUCTMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)furan-2-yl]methanol
• IUPAC传统名: [5-({4-[(3-fluorophenyl)methyl]piperazin-1-yl}methyl)furan-2-yl]methanol
• 别名: (5-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.72601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07630042
• LogD (pH = 7.4): 1.5286578
• Log P: 1.8418353
• 摩尔折射率: 84.5641 cm^3
• 极化性: 32.2695 Å^3
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.51
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5