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

• ChemBase ID: 464646
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: n1(nnnc1C)c1cc(NC(=O)N2CCC(CC2)(c2cnccc2)O)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)Nc1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C19H21N7O2/c1-14-22-23-24-26(14)17-6-2-5-16(12-17)21-18(27)25-10-7-19(28,8-11-25)15-4-3-9-20-13-15/h2-6,9,12-13,28H,7-8,10-11H2,1H3,(H,21,27)
• InChIKey: QBYODSQXBQHLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.061139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.1794002
• LogD (pH = 7.4): 0.23313853
• Log P: 0.23388085
• Molar Refractivity: 106.8363 cm^3
• Polarizability: 39.403866 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -3.23
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 3