3-(2-methylphenoxymethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine

• ChemBase ID: 435405
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C18H21N7O2/c1-13-5-2-3-7-16(13)27-11-14-6-4-8-24(10-14)18(26)15-9-19-21-17(15)25-12-20-22-23-25/h2-3,5,7,9,12,14H,4,6,8,10-11H2,1H3,(H,19,21)
• InChIKey: IDGZHYJSCNEQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenoxymethyl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• IUPAC Traditional name: 3-(2-methylphenoxymethyl)-1-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]piperidine
• Synonyms: 3-[(2-methylphenoxy)methyl]-1-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.996307
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8750772
• LogD (pH = 7.4): 1.8750929
• Log P: 1.8750942
• Molar Refractivity: 103.6102 cm^3
• Polarizability: 37.055904 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -2.58
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 5