2-(piperidin-4-ylmethyl)-1λ6,2-thiazolidine-1,1-dione

• ChemBase ID: 284619
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S1(=O)(=O)N(CC2CCNCC2)CCC1
• Canonical SMILES: O=S1(=O)CCCN1CC1CCNCC1
• InChI: InChI=1S/C9H18N2O2S/c12-14(13)7-1-6-11(14)8-9-2-4-10-5-3-9/h9-10H,1-8H2
• InChIKey: JRZFDAUWIJKEJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-ylmethyl)-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-(piperidin-4-ylmethyl)-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-(piperidin-4-ylmethyl)-1$l^{6},2-thiazolidine-1,1-dione

Database IDs

• MDL Number: MFCD09931240
• PubChem SID: 180670150
• PubChem CID: 20434887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.164178
• LogD (pH = 7.4): -3.4964845
• Log P: -0.9429144
• Molar Refractivity: 55.8549 cm^3
• Polarizability: 22.71299 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%