4-chloro-10-{3-[4-methyl(2H8)piperazin-1-yl]propyl}-10H-phenothiazine

• ChemBase ID: 164416
• Molecular Formular: C20H24ClN3S
• Molecular Mass: 373.94266
• Monoisotopic Mass: 373.13794646
• SMILES: c1ccc2c(c1)N(c1c(S2)c(ccc1)Cl)CCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cccc2Cl
• InChI: InChI=1S/C20H24ClN3S/c1-22-12-14-23(15-13-22)10-5-11-24-17-7-2-3-9-19(17)25-20-16(21)6-4-8-18(20)24/h2-4,6-9H,5,10-15H2,1H3
• InChIKey: FRPMPGQTRXUECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-10-{3-[4-methyl(^2H₈)piperazin-1-yl]propyl}-10H-phenothiazine
• IUPAC Traditional name: 4-chloro-10-{3-[4-methyl(^2H₈)piperazin-1-yl]propyl}phenothiazine
• Synonyms: 4-Chloro-10-[3-(4-methyl[piperazin-1-yl-d8)]propyl]-10H-phenothiazine Hydrochloride; 4-Chloro Perazine-d8

Database IDs

• PubChem SID: 162258551
• PubChem CID: 71314764

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5848758
• LogD (pH = 7.4): 3.3501425
• Log P: 4.3821197
• Molar Refractivity: 109.8064 cm^3
• Polarizability: 42.311165 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C374912

Prochlorperazine (P755800) labelled related compound.