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

• ChemBase ID: 480035
• Molecular Formular: C24H35N3O5
• Molecular Mass: 445.5518
• Monoisotopic Mass: 445.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1
• InChI: InChI=1S/C24H35N3O5/c1-4-32-24(31)17-8-7-11-26(13-17)23(30)20-15-27(18-9-5-6-10-18)14-19(21(20)28)22(29)25-12-16(2)3/h14-18H,4-13H2,1-3H3,(H,25,29)
• InChIKey: LDTHRTYIAVXKJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-cyclopentyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridine-3-carbonyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{1-cyclopentyl-5-[(2-methylpropyl)carbamoyl]-4-oxopyridine-3-carbonyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-({1-cyclopentyl-5-[(isobutylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.229892
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2191532
• LogD (pH = 7.4): 2.219154
• Log P: 2.219154
• Molar Refractivity: 121.2972 cm^3
• Polarizability: 46.69661 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: 1.51
• LOG S: -6.36
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 5