phenyl N-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}carbamate

• ChemBase ID: 173132
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)NC(=O)Oc1ccccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C24H25N3O3/c1-29-22-13-11-21(12-14-22)27-17-15-26(16-18-27)20-9-7-19(8-10-20)25-24(28)30-23-5-3-2-4-6-23/h2-14H,15-18H2,1H3,(H,25,28)
• InChIKey: NTGBUUXKGAZMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}carbamate
• IUPAC Traditional name: phenyl N-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}carbamate
• Synonyms: [4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl]carbamic Acid Phenyl Ester; 4-{[4-(4-Methyloxy-phenyl)-piperazin-1-yl]-phenyl}-carbamic Acid Phenyl Ester

Database IDs

• CAS Number: 74853-06-8
• PubChem SID: 164229042
• PubChem CID: 981607

CALCULATED PROPERTIES

• Molar Refractivity: 119.7626 cm^3
• Polarizability: 44.655865 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 13.4085245
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.164443
• LogD (pH = 7.4): 5.1766596
• Log P: 5.1768184

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Grey Solid