1-[2-(2,3,4-trimethoxyphenyl)phenyl]piperazine

• ChemBase ID: 400957
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1c(N2CCNCC2)cccc1
• Canonical SMILES: COc1ccc(c(c1OC)OC)c1ccccc1N1CCNCC1
• InChI: InChI=1S/C19H24N2O3/c1-22-17-9-8-15(18(23-2)19(17)24-3)14-6-4-5-7-16(14)21-12-10-20-11-13-21/h4-9,20H,10-13H2,1-3H3
• InChIKey: IMONRXHJDMPCFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,3,4-trimethoxyphenyl)phenyl]piperazine
• IUPAC Traditional name: 1-[2-(2,3,4-trimethoxyphenyl)phenyl]piperazine
• Synonyms: 1-(2',3',4'-trimethoxybiphenyl-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27625468
• LogD (pH = 7.4): 1.2526518
• Log P: 2.7195728
• Molar Refractivity: 95.7678 cm^3
• Polarizability: 38.149548 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -2.13
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5