1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one

• ChemBase ID: 126285
• Molecular Formular: C24H31N3OS
• Molecular Mass: 409.58744
• Monoisotopic Mass: 409.21878363
• SMILES: O=C(c1cc2N(c3c(Sc2cc1)cccc3)CCCN1CCN(C)CC1)CCC
• Canonical SMILES: CCCC(=O)c1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1
• InChI: InChI=1S/C24H31N3OS/c1-3-7-22(28)19-10-11-24-21(18-19)27(20-8-4-5-9-23(20)29-24)13-6-12-26-16-14-25(2)15-17-26/h4-5,8-11,18H,3,6-7,12-17H2,1-2H3
• InChIKey: DVLBYTMYSMAKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazin-2-yl}butan-1-one
• IUPAC Traditional name: butaperazine
• Synonyms: Butaperazine

Database IDs

• CAS Number: 653-03-2
• PubChem SID: 162220624
• PubChem CID: 12598
• ATC CODE: N05AB09
• Chemspider ID: 12078
• Unique Ingredient Identifier: TXP4T9106S
• Wikipedia Title: Butaperazine

CALCULATED PROPERTIES

• Acid pKa: 17.293278
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7930839
• LogD (pH = 7.4): 3.5665257
• Log P: 4.4808273
• Molar Refractivity: 124.6323 cm^3
• Polarizability: 47.870163 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true