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

• ChemBase编号: 854329
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nnc2n1CCCC2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c24-18(17-21-20-16-8-2-4-11-23(16)17)22-10-5-7-15(12-22)25-13-14-6-1-3-9-19-14/h1,3,6,9,15H,2,4-5,7-8,10-13H2
• InChIKey: YHFJYTWQMIXVNC-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}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58682644
• LogD (pH = 7.4): 0.5949311
• Log P: 0.5950355
• 摩尔折射率: 94.5999 cm^3
• 极化性: 35.326435 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.08
• LOG S: -1.63
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4