N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 770846
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC(CC2)NC(=O)c2ccc(n(c2=O)C)C)cc(c1)F
• InChI: InChI=1S/C20H23F2N3O2/c1-13-3-4-18(20(27)24(13)2)19(26)23-17-5-7-25(8-6-17)12-14-9-15(21)11-16(22)10-14/h3-4,9-11,17H,5-8,12H2,1-2H3,(H,23,26)
• InChIKey: AFTDRAXWBXPRPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}-1,6-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[1-(3,5-difluorobenzyl)piperidin-4-yl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.960028
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.223479
• LogD (pH = 7.4): 1.2689126
• Log P: 1.4832703
• Molar Refractivity: 102.0508 cm^3
• Polarizability: 37.483047 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: 1.34
• LOG S: -3.08
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4