1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 373803
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC1(c2ccccc2)CCOCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C29H37N3O4/c33-26-24(27(34)30-21-29(13-17-36-18-14-29)22-9-3-1-4-10-22)19-32(23-11-5-2-6-12-23)20-25(26)28(35)31-15-7-8-16-31/h1,3-4,9-10,19-20,23H,2,5-8,11-18,21H2,(H,30,34)
• InChIKey: XHBKOMRTHXQSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-4-oxo-N-[(4-phenyloxan-4-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-4-oxo-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373744
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0270877
• LogD (pH = 7.4): 3.0270884
• Log P: 3.0270884
• Molar Refractivity: 139.736 cm^3
• Polarizability: 53.60743 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -6.53
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6