N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide

• ChemBase ID: 585889
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H21N7O/c1-14-22-23-24-26(14)18-4-2-17(3-5-18)21-19(27)25-12-8-16(9-13-25)15-6-10-20-11-7-15/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,21,27)
• InChIKey: FCRQLWKBSZZFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-4-(pyridin-4-yl)piperidine-1-carboxamide
• Synonyms: N-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-4-pyridin-4-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4236269
• LogD (pH = 7.4): 1.5370526
• Log P: 1.5387686
• Molar Refractivity: 105.3954 cm^3
• Polarizability: 38.76859 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -1.52
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3