1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine

• ChemBase ID: 789697
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(c2c(occ2)ccn1)N1CCN(Cc2c(cc(cc2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)C)CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C20H23N3O/c1-15-3-4-17(16(2)13-15)14-22-8-10-23(11-9-22)20-18-6-12-24-19(18)5-7-21-20/h3-7,12-13H,8-11,14H2,1-2H3
• InChIKey: UDISKDVKKNWTCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• IUPAC Traditional name: 1-[(2,4-dimethylphenyl)methyl]-4-{furo[3,2-c]pyridin-4-yl}piperazine
• Synonyms: 4-[4-(2,4-dimethylbenzyl)piperazin-1-yl]furo[3,2-c]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6267992
• LogD (pH = 7.4): 3.4212575
• Log P: 4.215634
• Molar Refractivity: 98.2294 cm^3
• Polarizability: 38.11985 Å^3
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.88
• LOG S: -3.85
• Polar Surface Area: 32.51 Å^2
• Rotatable Bonds: 3