1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one

• ChemBase ID: 315581
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: N1(C(=O)CCCn2nccc2)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CCCn1cccn1
• InChI: InChI=1S/C19H24FN3O2/c20-17-6-8-18(9-7-17)25-15-16-4-1-11-22(14-16)19(24)5-2-12-23-13-3-10-21-23/h3,6-10,13,16H,1-2,4-5,11-12,14-15H2
• InChIKey: XPHFLUBOSMBLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-4-(pyrazol-1-yl)butan-1-one
• Synonyms: 3-[(4-fluorophenoxy)methyl]-1-[4-(1H-pyrazol-1-yl)butanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3421068
• LogD (pH = 7.4): 2.3422415
• Log P: 2.3422432
• Molar Refractivity: 105.0358 cm^3
• Polarizability: 35.979137 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.16
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7