4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol

• ChemBase ID: 6229
• Molecular Formular: C23H27ClFNOS2
• Molecular Mass: 452.0479832
• Monoisotopic Mass: 451.12066239
• SMILES: N1(CCC(O)(CC1)c1ccc(Cl)cc1)CCCC1(c2ccc(F)cc2)SCCS1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCN2CCC(CC2)(O)c2ccc(cc2)Cl)SCCS1
• InChI: InChI=1S/C23H27ClFNOS2/c24-20-6-2-18(3-7-20)22(27)11-14-26(15-12-22)13-1-10-23(28-16-17-29-23)19-4-8-21(25)9-5-19/h2-9,27H,1,10-17H2
• InChIKey: KVDKNVPAAQKHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-{3-[2-(4-fluorophenyl)-1,3-dithiolan-2-yl]propyl}piperidin-4-ol
• Synonyms: 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL

Database IDs

• PubChem SID: 99445093; 160969654
• PubChem CID: 127702

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3093128
• LogD (pH = 7.4): 4.0178227
• Log P: 5.327042
• Molar Refractivity: 124.892 cm^3
• Polarizability: 48.50738 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.71
• LOG S: -6.51
• Solubility (Water): 1.41e-04 g/l

DETAILS

DrugBank - DB08622

Drug information: experimental