3-[2-(3-fluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine

• ChemBase ID: 414713
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)n(ncc1)C
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C18H22FN3O/c1-21-17(9-10-20-21)18(23)22-11-3-5-15(13-22)8-7-14-4-2-6-16(19)12-14/h2,4,6,9-10,12,15H,3,5,7-8,11,13H2,1H3
• InChIKey: ZLESVRSATJVHQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-fluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-fluorophenyl)ethyl]-1-(2-methylpyrazole-3-carbonyl)piperidine
• Synonyms: 3-[2-(3-fluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0000668
• LogD (pH = 7.4): 3.0000815
• Log P: 3.0000815
• Molar Refractivity: 99.8377 cm^3
• Polarizability: 33.08506 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -5.09
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4