1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 502530
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1cscc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NCc1cscc1
• InChI: InChI=1S/C22H27N3O3S/c26-20-18(21(27)23-12-16-8-11-29-15-16)13-25(17-6-2-1-3-7-17)14-19(20)22(28)24-9-4-5-10-24/h8,11,13-15,17H,1-7,9-10,12H2,(H,23,27)
• InChIKey: JLWPPBJGHDKKIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-(thiophen-3-ylmethyl)pyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-N-(3-thienylmethyl)-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5984113
• LogD (pH = 7.4): 2.5984118
• Log P: 2.5984118
• Molar Refractivity: 113.6678 cm^3
• Polarizability: 43.109814 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -6.26
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5