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

• ChemBase ID: 351329
• Molecular Formular: C23H30FN3O2
• Molecular Mass: 399.5016032
• Monoisotopic Mass: 399.23220544
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)cn(c(=O)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(=O)n(c1)C)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C23H30FN3O2/c1-3-27(23(29)20-9-10-22(28)25(2)17-20)16-19-7-5-12-26(15-19)13-11-18-6-4-8-21(24)14-18/h4,6,8-10,14,17,19H,3,5,7,11-13,15-16H2,1-2H3
• InChIKey: IEHUZKGKNWWGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6357776
• LogD (pH = 7.4): 1.0821553
• Log P: 2.3576093
• Molar Refractivity: 115.0597 cm^3
• Polarizability: 43.215847 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.04
• LOG S: -3.85
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 7