(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

• ChemBase ID: 5372
• Molecular Formular: C14H20FN3OS
• Molecular Mass: 297.3915032
• Monoisotopic Mass: 297.1311115
• SMILES: C(=O)([C@@H]1CN(Cc2ccc(cc2)F)CCN1)NCCS
• Canonical SMILES: SCCNC(=O)[C@H]1NCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1
• InChIKey: CEXXKSSFAKABEN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
• IUPAC Traditional name: (2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide
• Synonyms: (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide

Database IDs

• PubChem SID: 160968801; 99444207
• PubChem CID: 25134251

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.075674
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4657643
• LogD (pH = 7.4): 0.28622428
• Log P: 1.0334492
• Molar Refractivity: 80.5962 cm^3
• Polarizability: 31.308914 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.17
• LOG S: -3.62
• Solubility (Water): 7.12e-02 g/l

DETAILS

DrugBank - DB07736

Drug information: experimental