1-[(3-methoxyphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one

• ChemBase ID: 336729
• Molecular Formular: C18H18N6O3
• Molecular Mass: 366.37392
• Monoisotopic Mass: 366.14403847
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(=O)N(Cc3cc(OC)ccc3)CC1)c2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc2n(c1)nnn2
• InChI: InChI=1S/C18H18N6O3/c1-27-15-4-2-3-13(9-15)10-22-7-8-23(12-17(22)25)18(26)14-5-6-16-19-20-21-24(16)11-14/h2-6,9,11H,7-8,10,12H2,1H3
• InChIKey: JQKKOSBKLVNYTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• Synonyms: 1-(3-methoxybenzyl)-4-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404165
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.61459464
• LogD (pH = 7.4): 0.61459476
• Log P: 0.61459476
• Molar Refractivity: 109.8296 cm^3
• Polarizability: 36.23807 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.86
• LOG S: -2.45
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 4