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

• ChemBase编号: 498745
• 分子式: C21H24N2O
• 平均质量: 320.42806
• 单一同位素质量: 320.1888634
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2ccc(C#C)cc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C21H24N2O/c1-2-18-7-9-19(10-8-18)15-22-11-13-23(14-12-22)16-20-5-3-4-6-21(20)17-24/h1,3-10,24H,11-17H2
• InChIKey: KAQUBRFDSXMPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(4-ethynylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(4-ethynylphenyl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: (2-{[4-(4-ethynylbenzyl)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): 0.3041063
• LogD (pH = 7.4): 2.0768552
• Log P: 2.8697207
• 摩尔折射率: 97.2516 cm^3
• 极化性: 38.373154 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -3.39
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6