5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 825752
• Molecular Formular: C30H41N3O3
• Molecular Mass: 491.66484
• Monoisotopic Mass: 491.31479219
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC1(c2ccccc2)CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCC2(CCCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C30H41N3O3/c1-23(2)19-32-20-25(27(34)26(21-32)29(36)33-17-11-3-4-12-18-33)28(35)31-22-30(15-9-6-10-16-30)24-13-7-5-8-14-24/h5,7-8,13-14,20-21,23H,3-4,6,9-12,15-19,22H2,1-2H3,(H,31,35)
• InChIKey: ORKHXSKSCJVKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-1-(2-methylpropyl)-4-oxo-N-[(1-phenylcyclohexyl)methyl]pyridine-3-carboxamide
• Synonyms: 5-(1-azepanylcarbonyl)-1-isobutyl-4-oxo-N-[(1-phenylcyclohexyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539461
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.053754
• LogD (pH = 7.4): 5.053755
• Log P: 5.053755
• Molar Refractivity: 144.1195 cm^3
• Polarizability: 55.48231 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.44
• LOG S: -7.34
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6