4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase ID: 586548
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2cc(C(=O)N3CC(OCc4ccccc4)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-8-9-21-19(11-17)25-14-22-23-15-25)24-10-4-7-18(12-24)27-13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11,14-15,18H,4,7,10,12-13H2
• InChIKey: NVRWKGYCJRGNQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC Traditional name: 4-[3-(benzyloxy)piperidine-1-carbonyl]-2-(1,2,4-triazol-4-yl)pyridine
• Synonyms: 4-{[3-(benzyloxy)piperidin-1-yl]carbonyl}-2-(4H-1,2,4-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.593488
• LogD (pH = 7.4): 1.5937945
• Log P: 1.5937983
• Molar Refractivity: 114.1183 cm^3
• Polarizability: 38.41283 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: 0.44
• LOG S: -2.23
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 5