N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 563630
• Molecular Formular: C21H26FN3O2
• Molecular Mass: 371.4484432
• Monoisotopic Mass: 371.20090531
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CN(C(=O)c1c(C)cc([nH]c1=O)C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-14-11-15(2)23-20(26)19(14)21(27)24(3)17-8-6-10-25(13-17)12-16-7-4-5-9-18(16)22/h4-5,7,9,11,17H,6,8,10,12-13H2,1-3H3,(H,23,26)
• InChIKey: HJNYOQJWECZJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4,6-trimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,4,6-trimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.03408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.049178302
• LogD (pH = 7.4): 1.6867554
• Log P: 2.0413325
• Molar Refractivity: 105.8956 cm^3
• Polarizability: 39.61117 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -3.35
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4