2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 542985
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(c(C(=O)N2CCCCC2)nccn1)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N4O2/c1-2-3-8-15-9-7-14-23(15)19(25)17-16(20-10-11-21-17)18(24)22-12-5-4-6-13-22/h7,9-11,15H,2-6,8,12-14H2,1H3
• InChIKey: JFOONCAPLMJUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-(2-butyl-2,5-dihydropyrrole-1-carbonyl)-3-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-3-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9398781
• LogD (pH = 7.4): 1.9398781
• Log P: 1.9398781
• Molar Refractivity: 97.3802 cm^3
• Polarizability: 36.4751 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.82
• LOG S: -2.4
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5