methyl (2S)-2-{[5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate

• ChemBase ID: 576138
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N[C@H](C(=O)OC)c1ccccc1)C(=O)N1CCC(CC1)C
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)N1CCC(CC1)C)C(C)C
• InChI: InChI=1S/C25H31N3O5/c1-16(2)28-14-19(22(29)20(15-28)24(31)27-12-10-17(3)11-13-27)23(30)26-21(25(32)33-4)18-8-6-5-7-9-18/h5-9,14-17,21H,10-13H2,1-4H3,(H,26,30)/t21-/m0/s1
• InChIKey: QYYLSDBUOJAUSX-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[5-(4-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[1-isopropyl-5-(4-methylpiperidine-1-carbonyl)-4-oxopyridin-3-yl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-[({1-isopropyl-5-[(4-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.919987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.359503
• LogD (pH = 7.4): 2.359492
• Log P: 2.3595037
• Molar Refractivity: 124.4638 cm^3
• Polarizability: 47.78903 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -5.96
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 5