6-(2-ethyl-3-oxopiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide

• ChemBase ID: 522935
• Molecular Formular: C22H28N4O3
• Molecular Mass: 396.48272
• Monoisotopic Mass: 396.21614078
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)C(C(=O)NCC1)CC
• Canonical SMILES: CCC1C(=O)NCCN1c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H28N4O3/c1-3-19-22(28)24-13-14-26(19)20-11-8-17(15-25-20)21(27)23-12-4-5-16-6-9-18(29-2)10-7-16/h6-11,15,19H,3-5,12-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: UQGFFNLXAUCLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-ethyl-3-oxopiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2-ethyl-3-oxopiperazin-1-yl)-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
• Synonyms: 6-(2-ethyl-3-oxo-1-piperazinyl)-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.579897
• LogD (pH = 7.4): 2.645985
• Log P: 2.6469014
• Molar Refractivity: 112.9025 cm^3
• Polarizability: 42.57408 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -4.54
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6