N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 355702
• Molecular Formular: C24H22F3N3O3
• Molecular Mass: 457.4449896
• Monoisotopic Mass: 457.16132624
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C24H22F3N3O3/c1-28-23(32)17-13-30(9-5-8-15-6-3-2-4-7-15)14-18(22(17)31)24(33)29-12-16-10-19(25)21(27)20(26)11-16/h2-4,6-7,10-11,13-14H,5,8-9,12H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XPBJGMQNLIHGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-methyl-4-oxo-1-(3-phenylpropyl)-N5-[(3,4,5-trifluorophenyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-methyl-4-oxo-1-(3-phenylpropyl)-N'-(3,4,5-trifluorobenzyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.232631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2750344
• LogD (pH = 7.4): 3.275034
• Log P: 3.2750347
• Molar Refractivity: 117.7279 cm^3
• Polarizability: 43.47414 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.06
• LOG S: -7.88
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 8