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

• ChemBase ID: 739846
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)pyridine
• Synonyms: 3-({1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}oxy)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8710813
• LogD (pH = 7.4): 2.108351
• Log P: 2.1998947
• Molar Refractivity: 92.1366 cm^3
• Polarizability: 35.640842 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -2.77
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5