N3-(2-hydroxybutyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 508913
• Molecular Formular: C26H35N3O5
• Molecular Mass: 469.5732
• Monoisotopic Mass: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)NCC(O)CC
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCC(CC)O
• InChI: InChI=1S/C26H35N3O5/c1-3-20(30)15-27-24(32)21-16-29(13-14-34-2)17-22(23(21)31)25(33)28-18-26(11-7-8-12-26)19-9-5-4-6-10-19/h4-6,9-10,16-17,20,30H,3,7-8,11-15,18H2,1-2H3,(H,27,32)(H,28,33)
• InChIKey: KTEKHKFEBHBSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(2-hydroxybutyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(2-hydroxybutyl)-1-(2-methoxyethyl)-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(2-hydroxybutyl)-1-(2-methoxyethyl)-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.542811
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.0482914
• LogD (pH = 7.4): 2.048292
• Log P: 2.048292
• Molar Refractivity: 130.4132 cm^3
• Polarizability: 50.17298 Å^3
• Polar Surface Area: 107.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.04
• LOG S: -5.98
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 9