1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 473229
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: N1(C(=O)CCn2nccc2)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)CCn1cccn1
• InChI: InChI=1S/C17H20FN3O/c18-15-6-3-5-14(13-15)16-7-1-2-11-21(16)17(22)8-12-20-10-4-9-19-20/h3-6,9-10,13,16H,1-2,7-8,11-12H2
• InChIKey: RTYUBNKCTGVNTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[2-(3-fluorophenyl)piperidin-1-yl]-3-(pyrazol-1-yl)propan-1-one
• Synonyms: 2-(3-fluorophenyl)-1-[3-(1H-pyrazol-1-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5336847
• LogD (pH = 7.4): 2.533818
• Log P: 2.5338197
• Molar Refractivity: 94.0022 cm^3
• Polarizability: 31.603292 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: 2
• H Donor: 0
• Log P: 2.61
• LOG S: -3.63
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4