2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 665207
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H21N5O2/c24-16(14-7-1-3-9-19-14)13-6-5-10-22(12-13)18(25)17-21-20-15-8-2-4-11-23(15)17/h1,3,7,9,13H,2,4-6,8,10-12H2
• InChIKey: ZRWLFXJJGCSLIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: pyridin-2-yl[1-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.277575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7389403
• LogD (pH = 7.4): 0.7396005
• Log P: 0.73960894
• 摩尔折射率: 93.9278 cm^3
• 极化性: 34.704376 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.0
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3