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

• ChemBase ID: 429559
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCC(CC2)Cc2ccccc2)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C28H33N3O4/c1-3-20(2)31-18-24(27(33)29-17-23-10-7-15-35-23)26(32)25(19-31)28(34)30-13-11-22(12-14-30)16-21-8-5-4-6-9-21/h4-10,15,18-20,22H,3,11-14,16-17H2,1-2H3,(H,29,33)
• InChIKey: DKHXUNLUDLBKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperidine-1-carbonyl)-1-(butan-2-yl)-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(4-benzylpiperidine-1-carbonyl)-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 5-[(4-benzyl-1-piperidinyl)carbonyl]-1-sec-butyl-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.13569
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.684811
• LogD (pH = 7.4): 3.684811
• Log P: 3.6848118
• Molar Refractivity: 135.4757 cm^3
• Polarizability: 51.545486 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -6.78
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 7