5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 825356
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: c1(C(=O)N2C(C(=O)NC3CC3)CNCC2)c(=O)c(cn(c1)C(C)C)C(=O)O
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C)NC1CC1
• InChI: InChI=1S/C18H24N4O5/c1-10(2)21-8-12(15(23)13(9-21)18(26)27)17(25)22-6-5-19-7-14(22)16(24)20-11-3-4-11/h8-11,14,19H,3-7H2,1-2H3,(H,20,24)(H,26,27)
• InChIKey: LPIFHUNPGFVEDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-[2-(cyclopropylcarbamoyl)piperazine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• Synonyms: 5-({2-[(cyclopropylamino)carbonyl]-1-piperazinyl}carbonyl)-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6448693
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.151561
• LogD (pH = 7.4): -3.6191218
• Log P: -3.1532805
• Molar Refractivity: 96.3581 cm^3
• Polarizability: 36.995483 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.83
• LOG S: -1.69
• Polar Surface Area: 120.74 Å^2
• Rotatable Bonds: 5