4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyridine

• ChemBase编号: 558787
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1([nH]nc(c1)CN1CCC(CC1)c1ccncc1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)c1ccncc1)(C)C
• InChI: InChI=1S/C18H26N4/c1-18(2,3)17-12-16(20-21-17)13-22-10-6-15(7-11-22)14-4-8-19-9-5-14/h4-5,8-9,12,15H,6-7,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: RXUOMMDQUCUNGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyridine
• IUPAC传统名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyridine
• 别名: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyridine

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.78960985
• LogD (pH = 7.4): 2.5051615
• Log P: 2.8188727
• 摩尔折射率: 90.938 cm^3
• 极化性: 34.89646 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -0.89
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4