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

• ChemBase编号: 401892
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(Cn2nnc(c2)CO)CC1
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N8O/c25-12-14-11-23(20-17-14)10-13-6-8-22(9-7-13)16-18-19-21-24(16)15-4-2-1-3-5-15/h1-5,11,13,25H,6-10,12H2
• InChIKey: UCMZCEWSBIBMBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4345523
• LogD (pH = 7.4): 1.4345534
• Log P: 1.4345536
• 摩尔折射率: 106.7879 cm^3
• 极化性: 35.043755 Å^3
• 极化表面积: 97.78 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.25
• 极化表面积: 97.78 Å^2
• 可自由旋转的化学键: 5