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

• ChemBase ID: 787344
• Molecular Formular: C23H29N3O3S
• Molecular Mass: 427.55966
• Monoisotopic Mass: 427.1929628
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1sccc1)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)NC(c1cccs1)C
• InChI: InChI=1S/C23H29N3O3S/c1-16(20-10-7-13-30-20)24-22(28)18-14-26(17-8-3-4-9-17)15-19(21(18)27)23(29)25-11-5-2-6-12-25/h7,10,13-17H,2-6,8-9,11-12H2,1H3,(H,24,28)
• InChIKey: QJBQWMIOQFDZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.61
• LOG S: -6.3
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 117.8707 cm^3
• Polarizability: 44.948338 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.570871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1474257
• LogD (pH = 7.4): 3.147426
• Log P: 3.1474264