N-[(2-fluorophenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 787830
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)c2cnccc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c22-19-8-2-1-6-17(19)14-24-20(26)10-9-16-5-4-12-25(15-16)21(27)18-7-3-11-23-13-18/h1-3,6-8,11,13,16H,4-5,9-10,12,14-15H2,(H,24,26)
• InChIKey: REIRUGFLXBSRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-fluorophenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-fluorophenyl)methyl]-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-fluorobenzyl)-3-[1-(3-pyridinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6296015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1167636
• LogD (pH = 7.4): 2.1216462
• Log P: 2.1217089
• Molar Refractivity: 101.8018 cm^3
• Polarizability: 38.579887 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.62
• LOG S: -4.47
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6