3-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)piperidin-3-ol

• ChemBase编号: 789039
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CC1(O)CNCCC1)C1CCC1
• Canonical SMILES: OC1(CCCNC1)CN1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C16H26N4O/c21-16(6-2-7-17-10-16)11-20-8-5-14-13(9-20)15(19-18-14)12-3-1-4-12/h12,17,21H,1-11H2,(H,18,19)
• InChIKey: FUKRTGWZRIYZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-({3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)piperidin-3-ol
• 别名: 3-[(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]piperidin-3-ol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.961513
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.970207
• LogD (pH = 7.4): -1.8534081
• Log P: 0.6405776
• 摩尔折射率: 84.2948 cm^3
• 极化性: 32.397938 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.3
• LOG S: -1.42
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 3