1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase ID: 865320
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H28N2O2/c1-17-6-4-7-18(14-17)15-22-10-12-23(13-11-22)16-19-8-5-9-20(24-2)21(19)25-3/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: GTFYGFOPWQFHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
• Synonyms: 1-(2,3-dimethoxybenzyl)-4-(3-methylbenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1010187
• LogD (pH = 7.4): 2.8743005
• Log P: 3.6843143
• Molar Refractivity: 103.231 cm^3
• Polarizability: 40.11809 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -1.78
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 4