1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine

• ChemBase ID: 127994
• Molecular Formular: C18H19ClN4
• Molecular Mass: 326.82326
• Monoisotopic Mass: 326.12982431
• SMILES: c1cc(Cl)ccc1N1CCN(CC1)Cc1c[nH]c2c1cccn2
• Canonical SMILES: Clc1ccc(cc1)N1CCN(CC1)Cc1c[nH]c2c1cccn2
• InChI: InChI=1S/C18H19ClN4/c19-15-3-5-16(6-4-15)23-10-8-22(9-11-23)13-14-12-21-18-17(14)2-1-7-20-18/h1-7,12H,8-11,13H2,(H,20,21)
• InChIKey: OGJGQVFWEPNYSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-{1H-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine
• Synonyms: L-745,870

Database IDs

• CAS Number: 158985-00-3
• PubChem SID: 162222310
• PubChem CID: 5311200
• CHEMBL: 267014
• Wikipedia Title: L-745,870

CALCULATED PROPERTIES

• Acid pKa: 15.168971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8419641
• LogD (pH = 7.4): 2.6168044
• Log P: 3.5054786
• Molar Refractivity: 94.8363 cm^3
• Polarizability: 36.56765 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true