5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 400187
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H33N3O4/c1-20(2)17-30-18-24(27(33)29-16-23-9-6-14-35-23)26(32)25(19-30)28(34)31-12-10-22(11-13-31)15-21-7-4-3-5-8-21/h3-9,14,18-20,22H,10-13,15-17H2,1-2H3,(H,29,33)
• InChIKey: QJHCMKQJPPHHJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)carbonyl]-N-(2-furylmethyl)-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.633209
• LogD (pH = 7.4): 3.6332088
• Log P: 3.6332095
• Molar Refractivity: 135.5285 cm^3
• Polarizability: 51.545486 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.136656
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.75
• LOG S: -6.72
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4