methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate

• ChemBase ID: 566990
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c(c2ccc(C(=O)OC)cc2)cccc1)CN1CCNCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccccc1CN1CCNCC1
• InChI: InChI=1S/C19H22N2O2/c1-23-19(22)16-8-6-15(7-9-16)18-5-3-2-4-17(18)14-21-12-10-20-11-13-21/h2-9,20H,10-14H2,1H3
• InChIKey: KJFLCDJZXLUGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate
• IUPAC Traditional name: methyl 4-[2-(piperazin-1-ylmethyl)phenyl]benzoate
• Synonyms: methyl 2'-(piperazin-1-ylmethyl)biphenyl-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28016743
• LogD (pH = 7.4): 1.076407
• Log P: 3.0294166
• Molar Refractivity: 92.5176 cm^3
• Polarizability: 37.279594 Å^3
• Polar Surface Area: 41.57 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: 2.98
• LOG S: -3.0
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5