2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 741675
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(n(nnn1)c1ccccc1)N1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)c1nnnn1c1ccccc1
• InChI: InChI=1S/C20H25N7O/c1-16-6-5-7-17(21-16)14-25-11-12-26(15-19(25)10-13-28)20-22-23-24-27(20)18-8-3-2-4-9-18/h2-9,19,28H,10-15H2,1H3
• InChIKey: FCHGIFCEGXSLHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(6-methylpyridin-2-yl)methyl]-4-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-(1-phenyl-1H-tetrazol-5-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7808817
• LogD (pH = 7.4): 1.7504215
• Log P: 1.7993511
• 摩尔折射率: 110.2978 cm^3
• 极化性: 41.556202 Å^3
• 极化表面积: 83.2 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: 1
• Log P: 0.83
• LOG S: -0.37
• 极化表面积: 83.2 Å^2
• 可自由旋转的化学键: 6