N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 664947
• Molecular Formular: C27H35FN4O3
• Molecular Mass: 482.5902032
• Monoisotopic Mass: 482.26931922
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C1CCCC1)C
• InChI: InChI=1S/C27H35FN4O3/c1-3-19(2)29-26(34)23-17-32(22-9-4-5-10-22)18-24(25(23)33)27(35)31-13-11-30(12-14-31)16-20-7-6-8-21(28)15-20/h6-8,15,17-19,22H,3-5,9-14,16H2,1-2H3,(H,29,34)
• InChIKey: ACEJMMPJGHOFBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclopentyl-5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-oxo-N-(sec-butyl)pyridine-3-carboxamide
• Synonyms: N-(sec-butyl)-1-cyclopentyl-5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.256801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.872114
• LogD (pH = 7.4): 3.2457097
• Log P: 3.2533307
• Molar Refractivity: 134.3779 cm^3
• Polarizability: 51.153595 Å^3
• Polar Surface Area: 72.96 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.45
• LOG S: -5.58
• Polar Surface Area: 74.65 Å^2