1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 371448
• Molecular Formular: C18H21FN4O2
• Molecular Mass: 344.3833432
• Monoisotopic Mass: 344.16485415
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1c[nH]nc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H21FN4O2/c19-16-3-1-2-13(8-16)11-23-12-15(4-5-17(23)24)18(25)20-7-6-14-9-21-22-10-14/h1-3,8-10,15H,4-7,11-12H2,(H,20,25)(H,21,22)
• InChIKey: XZBSUYJGIXMJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(3-fluorobenzyl)-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.172192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0683732
• LogD (pH = 7.4): 1.0685123
• Log P: 1.0685142
• Molar Refractivity: 92.4444 cm^3
• Polarizability: 34.69542 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.62
• LOG S: -3.17
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6