ethyl 1-{1-benzyl-4-oxo-5-[(propan-2-yl)carbamoyl]-1,4-dihydropyridine-3-carbonyl}piperidine-2-carboxylate

• ChemBase ID: 760640
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: c1(C(=O)N2C(C(=O)OCC)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C25H31N3O5/c1-4-33-25(32)21-12-8-9-13-28(21)24(31)20-16-27(14-18-10-6-5-7-11-18)15-19(22(20)29)23(30)26-17(2)3/h5-7,10-11,15-17,21H,4,8-9,12-14H2,1-3H3,(H,26,30)
• InChIKey: YYBSGZSLMXGFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-benzyl-4-oxo-5-[(propan-2-yl)carbamoyl]-1,4-dihydropyridine-3-carbonyl}piperidine-2-carboxylate
• IUPAC Traditional name: ethyl 1-[1-benzyl-5-(isopropylcarbamoyl)-4-oxopyridine-3-carbonyl]piperidine-2-carboxylate
• Synonyms: ethyl 1-({1-benzyl-5-[(isopropylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.040512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.429292
• LogD (pH = 7.4): 2.4292924
• Log P: 2.4292927
• Molar Refractivity: 124.6638 cm^3
• Polarizability: 47.790833 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -5.97
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 5