2-(3-fluorophenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase ID: 634253
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: C(=O)(c1c(n[nH]c1)CCC)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-2-6-16-15(12-20-21-16)18(23)22-10-4-3-9-17(22)13-7-5-8-14(19)11-13/h5,7-8,11-12,17H,2-4,6,9-10H2,1H3,(H,20,21)
• InChIKey: RYHSIMBUQDYPLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• Synonyms: 2-(3-fluorophenyl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.42409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6290557
• LogD (pH = 7.4): 3.6291625
• Log P: 3.6292052
• Molar Refractivity: 89.0778 cm^3
• Polarizability: 33.15473 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.1
• LOG S: -4.15
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4