2-[5-(1-benzylpiperidin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 629036
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nc(nn1CCO)c1ccncc1)C1N(Cc2ccccc2)CCCC1
• Canonical SMILES: OCCn1nc(nc1C1CCCCN1Cc1ccccc1)c1ccncc1
• InChI: InChI=1S/C21H25N5O/c27-15-14-26-21(23-20(24-26)18-9-11-22-12-10-18)19-8-4-5-13-25(19)16-17-6-2-1-3-7-17/h1-3,6-7,9-12,19,27H,4-5,8,13-16H2
• InChIKey: OMVHQIHZEOAJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-benzylpiperidin-2-yl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1-benzylpiperidin-2-yl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3846655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1543853
• LogD (pH = 7.4): 2.6689973
• Log P: 2.8970156
• Molar Refractivity: 128.0516 cm^3
• Polarizability: 41.300163 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -2.68
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6