N3-(1-benzylpyrrolidin-3-yl)-N5-butyl-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 677663
• Molecular Formular: C28H38N4O3
• Molecular Mass: 478.62632
• Monoisotopic Mass: 478.2943911
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C1CCCCC1
• InChI: InChI=1S/C28H38N4O3/c1-2-3-15-29-27(34)24-19-32(23-12-8-5-9-13-23)20-25(26(24)33)28(35)30-22-14-16-31(18-22)17-21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22-23H,2-3,5,8-9,12-18H2,1H3,(H,29,34)(H,30,35)
• InChIKey: XTTHIFCITTYTIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1-benzylpyrrolidin-3-yl)-N5-butyl-1-cyclohexyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1-benzylpyrrolidin-3-yl)-N5-butyl-1-cyclohexyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1-benzyl-3-pyrrolidinyl)-N'-butyl-1-cyclohexyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.015798
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4144366
• LogD (pH = 7.4): 3.080818
• Log P: 3.4792416
• Molar Refractivity: 138.5836 cm^3
• Polarizability: 53.323833 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -6.9
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 7