3-benzoyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine

• ChemBase ID: 549371
• Molecular Formular: C18H17N5O2
• Molecular Mass: 335.35988
• Monoisotopic Mass: 335.13822481
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(C(=O)c3ccccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C18H17N5O2/c24-17(13-5-2-1-3-6-13)14-7-4-10-22(11-14)18(25)15-8-9-16-19-20-21-23(16)12-15/h1-3,5-6,8-9,12,14H,4,7,10-11H2
• InChIKey: LBOBOFSTCNROSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• IUPAC Traditional name: 3-benzoyl-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperidine
• Synonyms: phenyl[1-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.390104
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.084182
• LogD (pH = 7.4): 2.0841823
• Log P: 2.0841823
• Molar Refractivity: 105.0676 cm^3
• Polarizability: 34.359146 Å^3
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.46
• LOG S: -2.04
• Polar Surface Area: 80.46 Å^2
• Rotatable Bonds: 3