1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase ID: 821788
• Molecular Formular: C19H23FN4O3
• Molecular Mass: 374.4093232
• Monoisotopic Mass: 374.17541884
• SMILES: N1(C(=O)CCC(C(=O)NCc2n[nH]c(c2)COC)C1)Cc1c(F)cccc1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H23FN4O3/c1-27-12-16-8-15(22-23-16)9-21-19(26)14-6-7-18(25)24(11-14)10-13-4-2-3-5-17(13)20/h2-5,8,14H,6-7,9-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: ZMOHUSUSYUNDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.767493
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6570642
• LogD (pH = 7.4): 0.65708417
• Log P: 0.65710276
• Molar Refractivity: 98.6118 cm^3
• Polarizability: 37.25097 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.45
• LOG S: -3.17
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6