1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 693839
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1sccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCCc1cccs1
• InChI: InChI=1S/C23H29N3O3S/c27-21-19(22(28)24-11-10-18-9-6-14-30-18)15-26(17-7-2-1-3-8-17)16-20(21)23(29)25-12-4-5-13-25/h6,9,14-17H,1-5,7-8,10-13H2,(H,24,28)
• InChIKey: TZCIYEIIOVSHEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2-(thiophen-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-N-[2-(2-thienyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.275008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.019512
• LogD (pH = 7.4): 3.0195124
• Log P: 3.0195124
• Molar Refractivity: 118.3173 cm^3
• Polarizability: 44.94878 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.43
• LOG S: -6.74
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6