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

• ChemBase ID: 453251
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCCCC1C
• InChI: InChI=1S/C22H29N3O4/c1-3-4-10-23-21(27)18-14-24(13-17-9-7-12-29-17)15-19(20(18)26)22(28)25-11-6-5-8-16(25)2/h7,9,12,14-16H,3-6,8,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: ATPVFNHPDKOPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054831
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2639875
• LogD (pH = 7.4): 2.2639887
• Log P: 2.2639887
• Molar Refractivity: 110.8321 cm^3
• Polarizability: 42.04969 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -5.19
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 5