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

• ChemBase编号: 459445
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1nc(cn1CC1CN(Cc2cc3c(non3)cc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C17H22N6O2/c24-7-5-15-12-23(21-18-15)11-14-2-1-6-22(10-14)9-13-3-4-16-17(8-13)20-25-19-16/h3-4,8,12,14,24H,1-2,5-7,9-11H2
• InChIKey: FZGRQCYIQDWESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.821799
• LogD (pH = 7.4): -0.10506027
• Log P: 1.1748244
• 摩尔折射率: 105.1712 cm^3
• 极化性: 36.335423 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

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