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

• ChemBase ID: 664058
• 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)N(C1CCCCC1)C
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C29H39N3O4/c1-31(23-13-7-4-8-14-23)28(35)25-20-32(17-18-36-2)19-24(26(25)33)27(34)30-21-29(15-9-10-16-29)22-11-5-3-6-12-22/h3,5-6,11-12,19-20,23H,4,7-10,13-18,21H2,1-2H3,(H,30,34)
• InChIKey: QFUXGGPIHNZFIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.37405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.822242
• LogD (pH = 7.4): 3.8222432
• Log P: 3.8222432
• Molar Refractivity: 141.089 cm^3
• Polarizability: 54.333767 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -6.31
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 8