3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 767605
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O2/c19-14-5-3-4-13(10-14)17-16(11-21-22-17)18(25)20-7-9-23-8-2-1-6-15(23)12-24/h3-5,10-11,15,24H,1-2,6-9,12H2,(H,20,25)(H,21,22)
• InChIKey: GCIHFGCWZRFAGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82911736
• LogD (pH = 7.4): 0.94388956
• Log P: 1.6368152
• Molar Refractivity: 94.8247 cm^3
• Polarizability: 36.734547 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.56
• LOG S: -3.91
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 6