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

• ChemBase ID: 683058
• Molecular Formular: C18H20FN7O
• Molecular Mass: 369.3961032
• Monoisotopic Mass: 369.17133652
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C18H20FN7O/c19-15-7-5-13(6-8-15)3-4-14-2-1-9-25(11-14)18(27)16-10-20-22-17(16)26-12-21-23-24-26/h5-8,10,12,14H,1-4,9,11H2,(H,20,22)
• InChIKey: WMTDDULPKHZZNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.996707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5882695
• LogD (pH = 7.4): 2.588285
• Log P: 2.5882864
• Molar Refractivity: 101.9926 cm^3
• Polarizability: 36.073837 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -3.05
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5