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

• ChemBase ID: 328032
• Molecular Formular: C22H24N6O3
• Molecular Mass: 420.46436
• Monoisotopic Mass: 420.19098866
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)Cc3ccc(cc3)OC)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C22H24N6O3/c1-31-20-9-7-16(8-10-20)12-21(29)27-11-3-4-17(14-27)22(30)24-18-5-2-6-19(13-18)28-15-23-25-26-28/h2,5-10,13,15,17H,3-4,11-12,14H2,1H3,(H,24,30)
• InChIKey: LXTGWQRFCKCAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)acetyl]-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)acetyl]-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-[(4-methoxyphenyl)acetyl]-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): 1.7944766
• LogD (pH = 7.4): 1.7944765
• Log P: 1.7944767
• Molar Refractivity: 118.8845 cm^3
• Polarizability: 44.192028 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: 3.84
• LOG S: -4.47
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5