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

• ChemBase ID: 398871
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1n(cc(n1)CN1CCC(Oc2ccncc2)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-17(5-3-1)24-15-16(21-22-24)14-23-12-8-19(9-13-23)25-18-6-10-20-11-7-18/h1-7,10-11,15,19H,8-9,12-14H2
• InChIKey: OVDSQEYQVUHCGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.35996476
• LogD (pH = 7.4): 2.0261383
• Log P: 2.135596
• Molar Refractivity: 96.6245 cm^3
• Polarizability: 37.746056 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.39
• LOG S: -2.68
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5