1-[(4-chlorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine

• ChemBase ID: 840449
• Molecular Formular: C20H25ClN2OS
• Molecular Mass: 376.9433
• Monoisotopic Mass: 376.13761211
• SMILES: s1c(ccc1CN1CCN(Cc2ccc(Cl)cc2)CC1)C1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C20H25ClN2OS/c21-17-5-3-16(4-6-17)14-22-9-11-23(12-10-22)15-18-7-8-20(25-18)19-2-1-13-24-19/h3-8,19H,1-2,9-15H2
• InChIKey: SXGNZWYUTFJDJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazine
• Synonyms: 1-(4-chlorobenzyl)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3372805
• LogD (pH = 7.4): 4.029745
• Log P: 4.476942
• Molar Refractivity: 105.5205 cm^3
• Polarizability: 41.13045 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -3.24
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5