ethyl 4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate

• ChemBase ID: 724705
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(c3c(ccc(c3)OC)OC)ccc2O)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1cc(OC)ccc1OC
• InChI: InChI=1S/C22H28N2O5/c1-4-29-22(26)24-11-9-23(10-12-24)15-17-13-16(5-7-20(17)25)19-14-18(27-2)6-8-21(19)28-3/h5-8,13-14,25H,4,9-12,15H2,1-3H3
• InChIKey: OGPKHXZXHMNMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.512968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.128739
• LogD (pH = 7.4): 2.6460211
• Log P: 2.7368984
• Molar Refractivity: 111.3377 cm^3
• Polarizability: 44.33637 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.83
• LOG S: -4.35
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 3