N3-(1-benzylpiperidin-4-yl)-1-(cyclohexylmethyl)-N5-cyclopropyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 688539
• Molecular Formular: C29H38N4O3
• Molecular Mass: 490.63702
• Monoisotopic Mass: 490.2943911
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)CC1CCCCC1)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(CC2CCCCC2)cc(c1=O)C(=O)NC1CC1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c34-27-25(28(35)30-23-11-12-23)19-33(18-22-9-5-2-6-10-22)20-26(27)29(36)31-24-13-15-32(16-14-24)17-21-7-3-1-4-8-21/h1,3-4,7-8,19-20,22-24H,2,5-6,9-18H2,(H,30,35)(H,31,36)
• InChIKey: JSYGMVJIYBLGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.014779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.572231
• LogD (pH = 7.4): 2.3307793
• Log P: 2.9958797
• Molar Refractivity: 141.5174 cm^3
• Polarizability: 54.436943 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -6.48
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 8