1-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine

• ChemBase编号: 523367
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1nc2c([nH]1)cc(cn2)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1cnc2c(c1)[nH]nn2)N1CCCCC1
• InChI: InChI=1S/C18H21N5/c1-13(23-9-3-2-4-10-23)14-5-7-15(8-6-14)16-11-17-18(19-12-16)21-22-20-17/h5-8,11-13H,2-4,9-10H2,1H3,(H,19,20,21,22)
• InChIKey: YTBBMGKJZXIGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine
• IUPAC传统名: 1-[1-(4-{1H-[1,2,3]triazolo[4,5-b]pyridin-6-yl}phenyl)ethyl]piperidine
• 别名: 6-[4-(1-piperidin-1-ylethyl)phenyl]-1H-[1,2,3]triazolo[4,5-b]pyridine

理论计算性质

JChem

• Acid pKa: 7.163015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.019921087
• LogD (pH = 7.4): 1.1640826
• Log P: 1.3045216
• 摩尔折射率: 93.7137 cm^3
• 极化性: 36.91076 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -2.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3