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

• ChemBase ID: 593060
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: n1c(N2CCN(CC2)C/C=C/c2ccccc2)ccc2c1[nH]cc2
• Canonical SMILES: c1ccc(cc1)/C=C/CN1CCN(CC1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C20H22N4/c1-2-5-17(6-3-1)7-4-12-23-13-15-24(16-14-23)19-9-8-18-10-11-21-20(18)22-19/h1-11H,12-16H2,(H,21,22)/b7-4+
• InChIKey: KRFIHFOQAVMUSS-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.034194
• LogD (pH = 7.4): 3.750035
• Log P: 4.1058073
• Molar Refractivity: 100.6636 cm^3
• Polarizability: 38.291218 Å^3
• Polar Surface Area: 35.16 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: 3.03
• LOG S: -3.1
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4