3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-3-ol

• ChemBase编号: 474807
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n12c(c(cn1)CNCC1(O)CNCCC1)cccc2
• Canonical SMILES: OC1(CNCc2cnn3c2cccc3)CCCNC1
• InChI: InChI=1S/C14H20N4O/c19-14(5-3-6-15-10-14)11-16-8-12-9-17-18-7-2-1-4-13(12)18/h1-2,4,7,9,15-16,19H,3,5-6,8,10-11H2
• InChIKey: FABNGBZXRSQSGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({pyrazolo[1,5-a]pyridin-3-ylmethyl}amino)methyl]piperidin-3-ol
• 别名: 3-{[(pyrazolo[1,5-a]pyridin-3-ylmethyl)amino]methyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.05892
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.6898017
• LogD (pH = 7.4): -2.3184903
• Log P: 0.39635965
• 摩尔折射率: 85.3434 cm^3
• 极化性: 29.784279 Å^3
• 极化表面积: 61.59 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: 4
• 质子供体: 3
• Log P: 0.42
• LOG S: -0.45
• 极化表面积: 61.59 Å^2
• 可自由旋转的化学键: 4