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

• ChemBase编号: 511814
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(cocc1)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccoc1
• InChI: InChI=1S/C17H22N2O2/c20-13-17-4-2-1-3-16(17)12-19-8-6-18(7-9-19)11-15-5-10-21-14-15/h1-5,10,14,20H,6-9,11-13H2
• InChIKey: PUOCHKDLMJKLBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(furan-3-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(furan-3-ylmethyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: (2-{[4-(3-furylmethyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4146856
• LogD (pH = 7.4): 1.3155278
• Log P: 1.859131
• 摩尔折射率: 84.5927 cm^3
• 极化性: 32.611813 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: 0.6
• LOG S: -0.79
• 极化表面积: 39.85 Å^2
• 可自由旋转的化学键: 5