N-butyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 365974
• Molecular Formular: C27H37N3O4
• Molecular Mass: 467.60038
• Monoisotopic Mass: 467.27840668
• SMILES: c1(c(=O)c(C(=O)N(CCCC)C)cn(c1)Cc1cc(OC)ccc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCCCN(C(=O)c1cn(Cc2cccc(c2)OC)cc(c1=O)C(=O)N1CCCCC1CC)C
• InChI: InChI=1S/C27H37N3O4/c1-5-7-14-28(3)26(32)23-18-29(17-20-11-10-13-22(16-20)34-4)19-24(25(23)31)27(33)30-15-9-8-12-21(30)6-2/h10-11,13,16,18-19,21H,5-9,12,14-15,17H2,1-4H3
• InChIKey: VKWZFVQCIZMHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-butyl-5-(2-ethylpiperidine-1-carbonyl)-1-[(3-methoxyphenyl)methyl]-N-methyl-4-oxopyridine-3-carboxamide
• Synonyms: N-butyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-(3-methoxybenzyl)-N-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7922676
• LogD (pH = 7.4): 3.7922692
• Log P: 3.7922692
• Molar Refractivity: 134.3251 cm^3
• Polarizability: 51.36152 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -5.25
• Polar Surface Area: 71.85 Å^2
• Rotatable Bonds: 5