N-cyclohexyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 695725
• Molecular Formular: C27H33FN4O3
• Molecular Mass: 480.5743232
• Monoisotopic Mass: 480.25366916
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1
• InChI: InChI=1S/C27H33FN4O3/c28-20-6-4-5-19(15-20)16-30-11-13-31(14-12-30)27(35)24-18-32(22-9-10-22)17-23(25(24)33)26(34)29-21-7-2-1-3-8-21/h4-6,15,17-18,21-22H,1-3,7-14,16H2,(H,29,34)
• InChIKey: QMXRNGAFFWRNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cyclohexyl-1-cyclopropyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxopyridine-3-carboxamide
• Synonyms: N-cyclohexyl-1-cyclopropyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4863417
• LogD (pH = 7.4): 2.8599374
• Log P: 2.8675585
• Molar Refractivity: 132.4987 cm^3
• Polarizability: 50.43213 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -5.53
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6