3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 790367
• Molecular Formular: C16H19FN4O2
• Molecular Mass: 318.3460632
• Monoisotopic Mass: 318.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCC1(O)CNCCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1(O)CCCNC1
• InChI: InChI=1S/C16H19FN4O2/c17-12-4-1-3-11(7-12)14-13(8-20-21-14)15(22)19-10-16(23)5-2-6-18-9-16/h1,3-4,7-8,18,23H,2,5-6,9-10H2,(H,19,22)(H,20,21)
• InChIKey: UHEODIACMLJHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[(3-hydroxypiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-[(3-hydroxy-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717422
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.3256905
• LogD (pH = 7.4): -1.3208693
• Log P: 0.3142824
• Molar Refractivity: 84.8186 cm^3
• Polarizability: 33.06034 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.4
• LOG S: -1.86
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 4