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

• ChemBase编号: 739846
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1([nH]nc(c1)CN1CCC(Oc2cnccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)Oc1cccnc1)(C)C
• InChI: InChI=1S/C18H26N4O/c1-18(2,3)17-11-14(20-21-17)13-22-9-6-15(7-10-22)23-16-5-4-8-19-12-16/h4-5,8,11-12,15H,6-7,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: BTZNEMMGQJRQLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8710813
• LogD (pH = 7.4): 2.108351
• Log P: 2.1998947
• 摩尔折射率: 92.1366 cm^3
• 极化性: 35.640842 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -2.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5