1-(oxane-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 782908
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)C3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C1CCOCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H24N6O3/c26-18(21-16-4-1-5-17(11-16)25-13-20-22-23-25)15-3-2-8-24(12-15)19(27)14-6-9-28-10-7-14/h1,4-5,11,13-15H,2-3,6-10,12H2,(H,21,26)
• InChIKey: IKKUSKVZUBLOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxane-4-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(oxane-4-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(tetrahydro-2H-pyran-4-ylcarbonyl)-N-[3-(1H-tetrazol-1-yl)phenyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.72742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5388132
• LogD (pH = 7.4): 0.5388137
• Log P: 0.53881395
• Molar Refractivity: 106.4501 cm^3
• Polarizability: 39.441437 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.32
• LOG S: -3.26
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4