[2-({4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 517227
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H32N2O2/c1-20(2)13-17(7-12-24-20)14-21-8-10-22(11-9-21)15-18-5-3-4-6-19(18)16-23/h3-6,17,23H,7-16H2,1-2H3
• InChIKey: HXZAJCSVHGFWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2,2-dimethyloxan-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]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): -1.1563702
• LogD (pH = 7.4): 0.36216202
• Log P: 2.1133509
• 摩尔折射率: 99.8172 cm^3
• 极化性: 39.020016 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: 1.38
• LOG S: -1.79
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5