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

• ChemBase ID: 479556
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C3CCOCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H24N6O2/c25-18(14-3-2-8-23(12-14)16-6-9-26-10-7-16)20-15-4-1-5-17(11-15)24-13-19-21-22-24/h1,4-5,11,13-14,16H,2-3,6-10,12H2,(H,20,25)
• InChIKey: YVZSPIWRSFEAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728167
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.5921757
• LogD (pH = 7.4): -1.5655642
• Log P: 0.8520999
• Molar Refractivity: 101.9037 cm^3
• Polarizability: 37.884895 Å^3
• Polar Surface Area: 85.17 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: 1.18
• LOG S: -2.84
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 4