1-benzyl-N3-ethyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 836627
• Molecular Formular: C28H31N3O3
• Molecular Mass: 457.56404
• Monoisotopic Mass: 457.23654187
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C28H31N3O3/c1-2-29-26(33)23-18-31(17-21-11-5-3-6-12-21)19-24(25(23)32)27(34)30-20-28(15-9-10-16-28)22-13-7-4-8-14-22/h3-8,11-14,18-19H,2,9-10,15-17,20H2,1H3,(H,29,33)(H,30,34)
• InChIKey: QBBURKMFKLSBHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-ethyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-ethyl-4-oxo-N5-[(1-phenylcyclopentyl)methyl]pyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-ethyl-4-oxo-N'-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.962162
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9275527
• LogD (pH = 7.4): 3.9275532
• Log P: 3.9275532
• Molar Refractivity: 133.4958 cm^3
• Polarizability: 51.070896 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -7.26
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7