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

• ChemBase ID: 442982
• Molecular Formular: C21H21ClN6O3
• Molecular Mass: 440.88284
• Monoisotopic Mass: 440.13636624
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(C(=O)COc3c(Cl)cccc3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)COc1ccccc1Cl)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C21H21ClN6O3/c22-18-8-1-2-9-19(18)31-13-20(29)27-10-4-5-15(12-27)21(30)24-16-6-3-7-17(11-16)28-14-23-25-26-28/h1-3,6-9,11,14-15H,4-5,10,12-13H2,(H,24,30)
• InChIKey: MECSGDYOTIZILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2387564
• LogD (pH = 7.4): 2.2387562
• Log P: 2.2387564
• Molar Refractivity: 118.4663 cm^3
• Polarizability: 44.278164 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: 3.49
• LOG S: -4.75
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6