1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase ID: 636465
• Molecular Formular: C18H26N4O
• Molecular Mass: 314.42524
• Monoisotopic Mass: 314.21066147
• SMILES: c1([nH]nc(c1)CN1CCC(c2cnccc2)(CC1)O)C(C)(C)C
• Canonical SMILES: OC1(CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C)c1cccnc1
• InChI: InChI=1S/C18H26N4O/c1-17(2,3)16-11-15(20-21-16)13-22-9-6-18(23,7-10-22)14-5-4-8-19-12-14/h4-5,8,11-12,23H,6-7,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: LHXLJPXFKJTADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC Traditional name: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-3-yl)piperidin-4-ol
• Synonyms: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-pyridin-3-ylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.545428
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.122519985
• LogD (pH = 7.4): 1.4054238
• Log P: 1.5139848
• Molar Refractivity: 92.3789 cm^3
• Polarizability: 35.575977 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.53
• LOG S: -0.94
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 4