ethyl 1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carbonyl]piperidine-3-carboxylate

• ChemBase ID: 321299
• Molecular Formular: C25H35N3O5
• Molecular Mass: 457.5625
• Monoisotopic Mass: 457.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1
• InChI: InChI=1S/C25H35N3O5/c1-2-33-25(32)17-8-7-13-27(14-17)24(31)21-16-28(19-11-12-19)15-20(22(21)29)23(30)26-18-9-5-3-4-6-10-18/h15-19H,2-14H2,1H3,(H,26,30)
• InChIKey: CEHUTCAIEQSDCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carbonyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[5-(cycloheptylcarbamoyl)-1-cyclopropyl-4-oxopyridine-3-carbonyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-({5-[(cycloheptylamino)carbonyl]-1-cyclopropyl-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3295517
• LogD (pH = 7.4): 2.3295527
• Log P: 2.3295527
• Molar Refractivity: 123.9662 cm^3
• Polarizability: 47.812344 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: 1.53
• LOG S: -6.37
• Polar Surface Area: 97.71 Å^2
• Rotatable Bonds: 5