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

• ChemBase ID: 705601
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(CC)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C1CCCC1)C
• InChI: InChI=1S/C29H38N4O3/c1-3-22(2)30-28(35)25-20-33(24-13-7-8-14-24)21-26(27(25)34)29(36)32-18-16-31(17-19-32)15-9-12-23-10-5-4-6-11-23/h4-6,9-12,20-22,24H,3,7-8,13-19H2,1-2H3,(H,30,35)/b12-9+
• InChIKey: AGRCEXGSDUTCFW-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256801
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1837838
• LogD (pH = 7.4): 3.7073863
• Log P: 3.7205443
• Molar Refractivity: 144.4801 cm^3
• Polarizability: 55.00102 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -6.23
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 7