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

• ChemBase ID: 756017
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: N1(C(=O)Cn2nnnc2)C(C(=O)Nc2cc(c3cc(OC)ccc3)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)c1cccc(c1)NC(=O)C1CCCCN1C(=O)Cn1cnnn1
• InChI: InChI=1S/C22H24N6O3/c1-31-19-9-5-7-17(13-19)16-6-4-8-18(12-16)24-22(30)20-10-2-3-11-28(20)21(29)14-27-15-23-25-26-27/h4-9,12-13,15,20H,2-3,10-11,14H2,1H3,(H,24,30)
• InChIKey: GXHOWSSDNIHFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methoxyphenyl)phenyl]-1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidine-2-carboxamide
• IUPAC Traditional name: N-[3-(3-methoxyphenyl)phenyl]-1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidine-2-carboxamide
• Synonyms: N-(3'-methoxy-3-biphenylyl)-1-(1H-tetrazol-1-ylacetyl)-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2154665
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9352661
• LogD (pH = 7.4): 1.9352657
• Log P: 1.9352663
• Molar Refractivity: 129.0834 cm^3
• Polarizability: 44.859535 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.48
• LOG S: -4.49
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5