N-[2-(pyridin-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 482873
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)Nc1c(OCc2ncccc2)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc[nH]1)Nc1ccccc1OCc1ccccn1
• InChI: InChI=1S/C20H22N6O2/c27-20(26-11-8-15(9-12-26)19-22-14-23-25-19)24-17-6-1-2-7-18(17)28-13-16-5-3-4-10-21-16/h1-7,10,14-15H,8-9,11-13H2,(H,24,27)(H,22,23,25)
• InChIKey: ROYIOZMHCKRCFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-[2-(pyridin-2-ylmethoxy)phenyl]-4-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884853
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0610679
• LogD (pH = 7.4): 1.0677967
• Log P: 1.0692093
• Molar Refractivity: 107.1957 cm^3
• Polarizability: 39.734463 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -1.09
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 5