2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 783538
• Molecular Formular: C30H37N3O4
• Molecular Mass: 503.63248
• Monoisotopic Mass: 503.27840668
• SMILES: c1(c(n(c(cc1=O)C)Cc1c2c(ccc1)cccc2)COC)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: COCc1c(C(=O)NCC2(CCCC2)N2CCOCC2)c(=O)cc(n1Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C30H37N3O4/c1-22-18-27(34)28(29(35)31-21-30(12-5-6-13-30)32-14-16-37-17-15-32)26(20-36-2)33(22)19-24-10-7-9-23-8-3-4-11-25(23)24/h3-4,7-11,18H,5-6,12-17,19-21H2,1-2H3,(H,31,35)
• InChIKey: IYTJBJSTYOFAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 2-(methoxymethyl)-6-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-4-oxopyridine-3-carboxamide
• Synonyms: 2-(methoxymethyl)-6-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1-(1-naphthylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.388089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3899126
• LogD (pH = 7.4): 3.399219
• Log P: 3.4537027
• Molar Refractivity: 148.0966 cm^3
• Polarizability: 57.325783 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.14
• LOG S: -4.96
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 7