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

• ChemBase ID: 485147
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24FN3O2/c20-17-6-2-7-18(10-17)25-14-16-5-3-9-23(13-16)19(24)8-1-4-15-11-21-22-12-15/h2,6-7,10-12,16H,1,3-5,8-9,13-14H2,(H,21,22)
• InChIKey: IWZVNVQPBSFULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7416515
• LogD (pH = 7.4): 2.7417936
• Log P: 2.7417955
• Molar Refractivity: 94.7904 cm^3
• Polarizability: 35.978077 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.08
• LOG S: -4.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 7