(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

• ChemBase ID: 5373
• Molecular Formular: C15H22FN3OS
• Molecular Mass: 311.4180832
• Monoisotopic Mass: 311.14676156
• SMILES: c1cc(F)ccc1CN1C[C@@H](C(=O)NCCCS)NCC1
• Canonical SMILES: SCCCNC(=O)[C@H]1NCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1
• InChIKey: OYTFYWWLBPDTNS-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide
• IUPAC Traditional name: (2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide
• Synonyms: (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide

Database IDs

• PubChem SID: 99444208; 160968802
• PubChem CID: 25134252

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.2503392
• LogD (pH = 7.4): 0.5017823
• Log P: 1.2493163
• Molar Refractivity: 85.3076 cm^3
• Polarizability: 33.146038 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.192661

ALOGPS 2.1

• Log P: 1.62
• LOG S: -3.85
• Solubility (Water): 4.41e-02 g/l

DETAILS

DrugBank - DB07737

Drug information: experimental