1-(2-ethoxyphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine

• ChemBase ID: 826411
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: n1c(N2CCN(c3c(OCC)cccc3)CC2)ccc2c1[nH]cc2
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H22N4O/c1-2-24-17-6-4-3-5-16(17)22-11-13-23(14-12-22)18-8-7-15-9-10-20-19(15)21-18/h3-10H,2,11-14H2,1H3,(H,20,21)
• InChIKey: TYDGIMMACYCWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazine
• Synonyms: 6-[4-(2-ethoxyphenyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.49914
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3301404
• LogD (pH = 7.4): 3.8478775
• Log P: 3.8616753
• Molar Refractivity: 97.4427 cm^3
• Polarizability: 36.851753 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.04
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 4