2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 859128
• Molecular Formular: C24H30F3N3O2
• Molecular Mass: 449.5091096
• Monoisotopic Mass: 449.22901188
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H30F3N3O2/c1-4-20-22(23(32)28-14-17-9-6-7-11-19(17)24(25,26)27)21(31)13-16(3)30(20)15-18-10-8-12-29(18)5-2/h6-7,9,11,13,18H,4-5,8,10,12,14-15H2,1-3H3,(H,28,32)
• InChIKey: RHJDYPUNSNTBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-{[2-(trifluoromethyl)phenyl]methyl}pyridine-3-carboxamide
• Synonyms: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-[2-(trifluoromethyl)benzyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90099
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0734756
• LogD (pH = 7.4): 2.8036153
• Log P: 4.0307827
• Molar Refractivity: 122.4317 cm^3
• Polarizability: 44.62744 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.57
• LOG S: -4.72
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5