2-({[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine

• ChemBase ID: 465670
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H21N5O2/c26-20(19-13-22-23-25(19)17-8-2-1-3-9-17)24-12-6-10-18(14-24)27-15-16-7-4-5-11-21-16/h1-5,7-9,11,13,18H,6,10,12,14-15H2
• InChIKey: FWMMDHLHJLRXKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.894904
• LogD (pH = 7.4): 1.9029402
• Log P: 1.9030436
• Molar Refractivity: 101.7142 cm^3
• Polarizability: 39.072647 Å^3
• Polar Surface Area: 73.14 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: 1.85
• LOG S: -2.13
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5