1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase ID: 455423
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22FN3O2/c20-15-5-7-16(8-6-15)25-12-13-2-1-9-23(11-13)19(24)18-10-17(21-22-18)14-3-4-14/h5-8,10,13-14H,1-4,9,11-12H2,(H,21,22)
• InChIKey: HPYSJSRSRVMWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine
• Synonyms: 1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-[(4-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7035432
• LogD (pH = 7.4): 2.7014782
• Log P: 2.7036605
• Molar Refractivity: 93.4052 cm^3
• Polarizability: 34.979282 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.45
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5