1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 755551
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O2/c1-2-8-19(18(24)25)9-3-10-23(13-19)12-15-11-21-22-17(15)14-4-6-16(20)7-5-14/h2,4-7,11H,1,3,8-10,12-13H2,(H,21,22)(H,24,25)
• InChIKey: NRKPOHNONXMSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3969922
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0315067
• LogD (pH = 7.4): 1.0325372
• Log P: 1.0335637
• Molar Refractivity: 95.2437 cm^3
• Polarizability: 37.209404 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -6.38
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 6