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

• ChemBase ID: 593227
• Molecular Formular: C18H22FN3O2
• Molecular Mass: 331.3845832
• Monoisotopic Mass: 331.16960518
• SMILES: N1(C(=O)CCn2nccc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCn1cccn1
• InChI: InChI=1S/C18H22FN3O2/c19-16-5-1-6-17(12-16)24-14-15-4-2-9-21(13-15)18(23)7-11-22-10-3-8-20-22/h1,3,5-6,8,10,12,15H,2,4,7,9,11,13-14H2
• InChIKey: JEQSZZPGLUHNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.053447
• LogD (pH = 7.4): 2.0535803
• Log P: 2.053582
• Molar Refractivity: 100.2808 cm^3
• Polarizability: 34.144512 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6