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

• ChemBase ID: 565384
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: CCNC(=O)c1cn(cc(c1=O)C(=O)NCC1(CCCC1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C26H33N3O3/c1-2-27-24(31)21-16-29(20-12-6-7-13-20)17-22(23(21)30)25(32)28-18-26(14-8-9-15-26)19-10-4-3-5-11-19/h3-5,10-11,16-17,20H,2,6-9,12-15,18H2,1H3,(H,27,31)(H,28,32)
• InChIKey: JYYPIDDRTHLPKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.992462
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5577815
• LogD (pH = 7.4): 3.557782
• Log P: 3.557782
• Molar Refractivity: 125.2964 cm^3
• Polarizability: 48.11474 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -7.07
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6