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

• ChemBase ID: 784359
• Molecular Formular: C28H37N3O4
• Molecular Mass: 479.61108
• Monoisotopic Mass: 479.27840668
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1)C(=O)N1CC(CCC1)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCC(C1)C
• InChI: InChI=1S/C28H37N3O4/c1-21-9-8-14-31(17-21)27(34)24-19-30(15-16-35-2)18-23(25(24)32)26(33)29-20-28(12-6-7-13-28)22-10-4-3-5-11-22/h3-5,10-11,18-19,21H,6-9,12-17,20H2,1-2H3,(H,29,33)
• InChIKey: NQBNUJKPJVXIPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -6.52
• Polar Surface Area: 80.64 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.411188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2383103
• LogD (pH = 7.4): 3.2383115
• Log P: 3.2383115
• Molar Refractivity: 136.6884 cm^3
• Polarizability: 52.493446 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8