5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 860970
• Molecular Formular: C24H28F3N3O4
• Molecular Mass: 479.4920296
• Monoisotopic Mass: 479.20319105
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCC(F)(F)F
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCC(F)(F)F)c(=O)c(c1)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C24H28F3N3O4/c1-3-17-8-4-5-10-30(17)23(33)20-14-29(12-16-7-6-9-18(11-16)34-2)13-19(21(20)31)22(32)28-15-24(25,26)27/h6-7,9,11,13-14,17H,3-5,8,10,12,15H2,1-2H3,(H,28,32)
• InChIKey: SMYOGHSJERBNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
• Synonyms: 5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-4-oxo-N-(2,2,2-trifluoroethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1997728
• LogD (pH = 7.4): 3.1985078
• Log P: 3.1997905
• Molar Refractivity: 121.0049 cm^3
• Polarizability: 45.139534 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -6.13
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5