5-(azocane-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 402842
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C29H39N3O4/c1-36-19-18-31-20-24(26(33)25(21-31)28(35)32-16-10-3-2-4-11-17-32)27(34)30-22-29(14-8-9-15-29)23-12-6-5-7-13-23/h5-7,12-13,20-21H,2-4,8-11,14-19,22H2,1H3,(H,30,34)
• InChIKey: VLWNCWCUYSKZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azocane-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azocane-1-carbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• Synonyms: 5-(1-azocanylcarbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.37405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.762475
• LogD (pH = 7.4): 3.7624762
• Log P: 3.7624762
• Molar Refractivity: 141.4188 cm^3
• Polarizability: 54.333767 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -5.21
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7