N3-(cyclohexylmethyl)-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 476564
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)NCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H39N3O4/c1-21(2)32-18-24(27(34)30-17-22-9-5-3-6-10-22)26(33)25(19-32)28(35)31-20-29(13-15-36-16-14-29)23-11-7-4-8-12-23/h4,7-8,11-12,18-19,21-22H,3,5-6,9-10,13-17,20H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: MEXGBAKPMBAHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclohexylmethyl)-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclohexylmethyl)-1-isopropyl-4-oxo-N5-[(4-phenyloxan-4-yl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(cyclohexylmethyl)-1-isopropyl-4-oxo-N'-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.48601
• LogD (pH = 7.4): 3.4860106
• Log P: 3.4860106
• Molar Refractivity: 141.1965 cm^3
• Polarizability: 54.333744 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -6.63
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7