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

• ChemBase编号: 354453
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC2COCC2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H26N2O2/c20-13-17-4-2-1-3-16(17)12-19-8-6-18(7-9-19)11-15-5-10-21-14-15/h1-4,15,20H,5-14H2
• InChIKey: QFNPDDQUQBFPKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1530597
• LogD (pH = 7.4): -0.5287875
• Log P: 1.0131873
• 摩尔折射率: 86.0604 cm^3
• 极化性: 33.487328 Å^3
• 极化表面积: 35.94 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: 1.06
• LOG S: -1.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5