5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

• ChemBase ID: 572988
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: n1(c(nnc1)CC1CCN(Cc2ncc(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C22H27N5/c1-2-18-8-9-20(23-15-18)16-26-12-10-19(11-13-26)14-22-25-24-17-27(22)21-6-4-3-5-7-21/h3-9,15,17,19H,2,10-14,16H2,1H3
• InChIKey: CUVQMZTVJHAGRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• IUPAC Traditional name: 5-ethyl-2-({4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine
• Synonyms: 5-ethyl-2-({4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.030925
• LogD (pH = 7.4): 2.705568
• Log P: 3.1205134
• Molar Refractivity: 120.5404 cm^3
• Polarizability: 42.476116 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.92
• LOG S: -2.02
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6