{2-[(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol

• ChemBase编号: 715814
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCN(Cc3c(CO)cccc3)CC2)cc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C20H24N6O/c27-15-19-4-2-1-3-18(19)14-26-11-9-25(10-12-26)13-16-5-7-17(8-6-16)20-21-23-24-22-20/h1-8,27H,9-15H2,(H,21,22,23,24)
• InChIKey: XHYOZBUZLJTCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {2-[(4-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperazin-1-yl)methyl]phenyl}methanol
• 别名: [2-({4-[4-(2H-tetrazol-5-yl)benzyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 7.8764462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07881448
• LogD (pH = 7.4): 1.7778101
• Log P: 1.8990027
• 摩尔折射率: 119.4415 cm^3
• 极化性: 41.079548 Å^3
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -1.59
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6