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

• ChemBase编号: 617371
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1nc2c([nH]1)cc(c1cc(C(=O)N3CCCCC3)ccc1)cn2
• Canonical SMILES: O=C(c1cccc(c1)c1cnc2c(c1)[nH]nn2)N1CCCCC1
• InChI: InChI=1S/C17H17N5O/c23-17(22-7-2-1-3-8-22)13-6-4-5-12(9-13)14-10-15-16(18-11-14)20-21-19-15/h4-6,9-11H,1-3,7-8H2,(H,18,19,20,21)
• InChIKey: MBVCBGOVLUTWJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.170985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1952577
• LogD (pH = 7.4): 1.7913653
• Log P: 2.2041981
• 摩尔折射率: 89.624 cm^3
• 极化性: 34.480793 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.54
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2