1-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperazine

• ChemBase ID: 700610
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c12c(ccn1C)c(c1ccc(N3CCNCC3)cc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1ccc(cc1)N1CCNCC1
• InChI: InChI=1S/C18H20N4/c1-21-11-7-17-16(6-8-20-18(17)21)14-2-4-15(5-3-14)22-12-9-19-10-13-22/h2-8,11,19H,9-10,12-13H2,1H3
• InChIKey: JZDMRKHFICUVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}phenyl)piperazine
• IUPAC Traditional name: 1-(4-{1-methylpyrrolo[2,3-b]pyridin-4-yl}phenyl)piperazine
• Synonyms: 1-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3884976
• LogD (pH = 7.4): 1.1803489
• Log P: 2.6648145
• Molar Refractivity: 90.1571 cm^3
• Polarizability: 36.08533 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.97
• LOG S: -2.86
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2