2-(1-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 432559
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1nc(cn1CC1CCN(Cc2cc3c(non3)cc2)CC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H22N6O2/c24-8-5-15-12-23(21-18-15)11-13-3-6-22(7-4-13)10-14-1-2-16-17(9-14)20-25-19-16/h1-2,9,12-13,24H,3-8,10-11H2
• InChIKey: JHHCBJMNIFPOQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.13
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.7791085
• LogD (pH = 7.4): -0.03634845
• Log P: 1.1332675
• 摩尔折射率: 105.27 cm^3
• 极化性: 36.335426 Å^3
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.524856
• 质子受体: 6