3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-7-methyl-1H-indole

• ChemBase ID: 328200
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(c2c([nH]c1)c(ccc2)C)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: Cc1cccc2c1[nH]cc2CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C21H22N4O/c1-15-3-2-4-17-16(13-23-20(15)17)14-24-8-10-25(11-9-24)21-18-6-12-26-19(18)5-7-22-21/h2-7,12-13,23H,8-11,14H2,1H3
• InChIKey: GIKZVBGJAMIQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-7-methyl-1H-indole
• IUPAC Traditional name: 3-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-7-methyl-1H-indole
• Synonyms: 4-{4-[(7-methyl-1H-indol-3-yl)methyl]piperazin-1-yl}furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.326323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1245672
• LogD (pH = 7.4): 2.9213524
• Log P: 3.8009744
• Molar Refractivity: 104.2747 cm^3
• Polarizability: 41.590355 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -4.75
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3