1-(1-ethyl-1H-pyrazole-3-carbonyl)-3-(4-fluorophenoxymethyl)piperidine

• ChemBase ID: 580399
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: c1(nn(cc1)CC)C(=O)N1CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-22-11-9-17(20-22)18(23)21-10-3-4-14(12-21)13-24-16-7-5-15(19)6-8-16/h5-9,11,14H,2-4,10,12-13H2,1H3
• InChIKey: MZVCZXBGQIUWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.738826
• LogD (pH = 7.4): 2.7388272
• Log P: 2.7388272
• Molar Refractivity: 101.1296 cm^3
• Polarizability: 33.86582 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.37
• LOG S: -2.79
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5