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

• ChemBase ID: 556247
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c2c(ccc1OC)cccc2)C(=O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-36-26-14-13-20-9-3-6-12-22(20)23(26)17-30-28(34)24-18-32(21-10-4-5-11-21)19-25(27(24)33)29(35)31-15-7-2-8-16-31/h3,6,9,12-14,18-19,21H,2,4-5,7-8,10-11,15-17H2,1H3,(H,30,34)
• InChIKey: DOBCZIUZIDFPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.166686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6497748
• LogD (pH = 7.4): 3.6497753
• Log P: 3.6497753
• Molar Refractivity: 139.4754 cm^3
• Polarizability: 54.448788 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -7.19
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5