1-(cyclohexylmethyl)-N-ethyl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 465158
• Molecular Formular: C27H36N4O4
• Molecular Mass: 480.59914
• Monoisotopic Mass: 480.27365565
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C27H36N4O4/c1-3-28-26(33)23-18-29(17-20-7-5-4-6-8-20)19-24(25(23)32)27(34)31-15-13-30(14-16-31)21-9-11-22(35-2)12-10-21/h9-12,18-20H,3-8,13-17H2,1-2H3,(H,28,33)
• InChIKey: RBCDCLAVCAHBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-N-ethyl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-N-ethyl-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-oxopyridine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-N-ethyl-5-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387831
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.9269218
• LogD (pH = 7.4): 2.9399202
• Log P: 2.9400885
• Molar Refractivity: 136.8996 cm^3
• Polarizability: 51.78438 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.56
• LOG S: -5.86
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 5