1-(butan-2-yl)-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 751031
• Molecular Formular: C27H31FN4O4
• Molecular Mass: 494.5578432
• Monoisotopic Mass: 494.23293371
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCc1occc1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(n1cc(C(=O)N2CCN(CC2)Cc2cccc(c2)F)c(=O)c(c1)C(=O)NCc1ccco1)C
• InChI: InChI=1S/C27H31FN4O4/c1-3-19(2)32-17-23(26(34)29-15-22-8-5-13-36-22)25(33)24(18-32)27(35)31-11-9-30(10-12-31)16-20-6-4-7-21(28)14-20/h4-8,13-14,17-19H,3,9-12,15-16H2,1-2H3,(H,29,34)
• InChIKey: KZPNGUPPHNISCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-N-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3-carboxamide
• Synonyms: 1-sec-butyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-N-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.302132
• LogD (pH = 7.4): 2.675727
• Log P: 2.6833484
• Molar Refractivity: 134.9682 cm^3
• Polarizability: 50.99647 Å^3
• Polar Surface Area: 86.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -4.73
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 7