2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline

• ChemBase ID: 544436
• Molecular Formular: C23H31N5O
• Molecular Mass: 393.52514
• Monoisotopic Mass: 393.25286064
• SMILES: C(=O)(C1CN(C2CCN(c3nc4c(nc3)cccc4)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C23H31N5O/c29-23(27-11-3-4-12-27)18-6-5-13-28(17-18)19-9-14-26(15-10-19)22-16-24-20-7-1-2-8-21(20)25-22/h1-2,7-8,16,18-19H,3-6,9-15,17H2
• InChIKey: UFJDCRJRFOXNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline
• IUPAC Traditional name: 2-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}quinoxaline
• Synonyms: 3-(pyrrolidin-1-ylcarbonyl)-1'-quinoxalin-2-yl-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.076198
• LogD (pH = 7.4): 0.22689146
• Log P: 2.303611
• Molar Refractivity: 115.0281 cm^3
• Polarizability: 45.3735 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.78
• LOG S: -3.59
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3