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

• ChemBase ID: 568864
• Molecular Formular: C26H31N5O3
• Molecular Mass: 461.55604
• Monoisotopic Mass: 461.24268988
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1nc2c(n1C)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H31N5O3/c1-29-22-12-6-5-11-21(22)28-23(29)15-27-25(33)19-16-31(18-9-3-4-10-18)17-20(24(19)32)26(34)30-13-7-2-8-14-30/h5-6,11-12,16-18H,2-4,7-10,13-15H2,1H3,(H,27,33)
• InChIKey: YLZSIHOZDBYXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.203053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3067102
• LogD (pH = 7.4): 2.3997328
• Log P: 2.4010706
• Molar Refractivity: 129.6962 cm^3
• Polarizability: 50.507473 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.09
• LOG S: -6.61
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 5