N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 350569
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1nc2c([nH]1)cccc2)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C26H31N5O3/c1-17(24-28-21-11-5-6-12-22(21)29-24)27-25(33)19-15-31(18-9-3-4-10-18)16-20(23(19)32)26(34)30-13-7-2-8-14-30/h5-6,11-12,15-18H,2-4,7-10,13-14H2,1H3,(H,27,33)(H,28,29)
• InChIKey: PTVUYVLMMWUNFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-cyclopentyl-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-1-cyclopentyl-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.389859
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6366053
• LogD (pH = 7.4): 2.7445366
• Log P: 2.7461588
• Molar Refractivity: 129.2934 cm^3
• Polarizability: 50.587723 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.39
• LOG S: -7.27
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 5