1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine

• ChemBase ID: 551038
• Molecular Formular: C18H27ClN2O3
• Molecular Mass: 354.87158
• Monoisotopic Mass: 354.17102041
• SMILES: c1(c(cc(cc1OC)CN1CCN(C2CCOCC2)CC1)Cl)OC
• Canonical SMILES: COc1c(Cl)cc(cc1OC)CN1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C18H27ClN2O3/c1-22-17-12-14(11-16(19)18(17)23-2)13-20-5-7-21(8-6-20)15-3-9-24-10-4-15/h11-12,15H,3-10,13H2,1-2H3
• InChIKey: OWPSHFSPUKBPTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine
• IUPAC Traditional name: 1-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-(oxan-4-yl)piperazine
• Synonyms: 1-(3-chloro-4,5-dimethoxybenzyl)-4-(tetrahydro-2H-pyran-4-yl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.59
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.29

JChem

• Molar Refractivity: 96.8575 cm^3
• Polarizability: 37.961327 Å^3
• Polar Surface Area: 34.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.101896
• LogD (pH = 7.4): 0.55817056
• Log P: 2.0116503