5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 350131
• Molecular Formular: C25H34N4O4
• Molecular Mass: 454.56186
• Monoisotopic Mass: 454.25800559
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C25H34N4O4/c1-18(2)9-10-28-16-20(24(31)26-3)23(30)21(17-28)25(32)29-13-11-27(12-14-29)15-19-7-5-6-8-22(19)33-4/h5-8,16-18H,9-15H2,1-4H3,(H,26,31)
• InChIKey: AKNAGQJZUSOJML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-{[4-(2-methoxybenzyl)-1-piperazinyl]carbonyl}-N-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.452695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4109031
• LogD (pH = 7.4): 1.9015044
• Log P: 1.9132683
• Molar Refractivity: 128.9423 cm^3
• Polarizability: 49.2105 Å^3
• Polar Surface Area: 82.19 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: 1.37
• LOG S: -4.04
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 6