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

• ChemBase ID: 333213
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C22H29N3O4/c1-15(2)11-24-13-18(21(27)23-10-17-7-5-9-29-17)20(26)19(14-24)22(28)25-8-4-6-16(3)12-25/h5,7,9,13-16H,4,6,8,10-12H2,1-3H3,(H,23,27)
• InChIKey: BVKAHJQRYSGWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.13279
• Log P: 2.1327906
• Molar Refractivity: 110.7555 cm^3
• Polarizability: 42.049747 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.253786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1327896

供应商提供(Chembridge)

• Log P: 1.33
• LOG S: -5.04
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1