N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 435228
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(CC1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H34N4O3/c1-2-27-25(32)22-17-30(21-10-6-7-11-21)18-23(24(22)31)26(33)28-20-12-14-29(15-13-20)16-19-8-4-3-5-9-19/h3-5,8-9,17-18,20-21H,2,6-7,10-16H2,1H3,(H,27,32)(H,28,33)
• InChIKey: APZJOQOQQRPSDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-N5-ethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzylpiperidin-4-yl)-1-cyclopentyl-N5-ethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzyl-4-piperidinyl)-1-cyclopentyl-N'-ethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.059373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29610693
• LogD (pH = 7.4): 1.4624413
• Log P: 2.1275418
• Molar Refractivity: 129.723 cm^3
• Polarizability: 49.641174 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -5.75
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 6