N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 862688
• Molecular Formular: C26H34N4O4S
• Molecular Mass: 498.63756
• Monoisotopic Mass: 498.23007659
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C26H34N4O4S/c1-18(2)30-16-20(24(32)27-19-8-5-3-4-6-9-19)23(31)21(17-30)25(33)28-11-13-29(14-12-28)26(34)22-10-7-15-35-22/h7,10,15-19H,3-6,8-9,11-14H2,1-2H3,(H,27,32)
• InChIKey: UBPMUTBKVJHNRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-4-oxo-1-(propan-2-yl)-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-cycloheptyl-1-isopropyl-4-oxo-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• Synonyms: N-cycloheptyl-1-isopropyl-4-oxo-5-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.308431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7467198
• LogD (pH = 7.4): 2.7467206
• Log P: 2.7467206
• Molar Refractivity: 136.0585 cm^3
• Polarizability: 51.513645 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -6.13
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 4