phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(2H4)phenyl)carbamate

• ChemBase ID: 173018
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: c1c(ccc(c1)NC(=O)Oc1ccccc1)N1CCN(CC1)c1ccc(cc1)OCOC
• Canonical SMILES: COCOc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C25H27N3O4/c1-30-19-31-23-13-11-22(12-14-23)28-17-15-27(16-18-28)21-9-7-20(8-10-21)26-25(29)32-24-5-3-2-4-6-24/h2-14H,15-19H2,1H3,(H,26,29)
• InChIKey: UFJQKFGDGIVFLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)phenyl)carbamate
• IUPAC Traditional name: phenyl N-(4-{4-[4-(methoxymethoxy)phenyl]piperazin-1-yl}(^2H₄)phenyl)carbamate
• Synonyms: 4-[4-(4-O-Methoxymethyl-4-hydroxyphenyl)-1-piperazinyl]phenyl]carbamic Acid-d4 Phenyl Ester

Database IDs

• CAS Number: 1246817-73-1
• PubChem SID: 164228928
• PubChem CID: 71750101

CALCULATED PROPERTIES

• Acid pKa: 13.4085245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.2308645
• LogD (pH = 7.4): 5.2398276
• Log P: 5.2399435
• Molar Refractivity: 125.6156 cm^3
• Polarizability: 47.20872 Å^3
• Polar Surface Area: 63.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Dark Grey Solid

DETAILS

Toronto Research Chemicals - M264352

Intermediate in the production of labelled Posaconazole.