8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 128518
• Molecular Formular: C24H28FN3O2
• Molecular Mass: 409.4964232
• Monoisotopic Mass: 409.21655537
• SMILES: CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(C2=O)C)c1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
• InChIKey: QHJLPOSPWKZACG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: N-methylspiperone
• Synonyms: 3-N-Methylspiperone; N-Methylspiperone

Database IDs

• CAS Number: 87539-19-3
• PubChem SID: 162222825
• PubChem CID: 119146
• IUPHAR ligand ID: 196
• Wikipedia Title: N-Methylspiperone

CALCULATED PROPERTIES

• Acid pKa: 16.396536
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6196741
• LogD (pH = 7.4): 2.3933265
• Log P: 3.2938101
• Molar Refractivity: 116.0907 cm^3
• Polarizability: 44.143448 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true