4-(4-aminopiperidin-1-yl)-1λ6-thiane-1,1-dione

• ChemBase ID: 309057
• Molecular Formular: C10H20N2O2S
• Molecular Mass: 232.343
• Monoisotopic Mass: 232.12454889
• SMILES: S1(=O)(=O)CCC(N2CCC(CC2)N)CC1
• Canonical SMILES: NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H20N2O2S/c11-9-1-5-12(6-2-9)10-3-7-15(13,14)8-4-10/h9-10H,1-8,11H2
• InChIKey: RLWFEECPMXQTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-aminopiperidin-1-yl)-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-(4-aminopiperidin-1-yl)-1λ^6-thiane-1,1-dione
• Synonyms: 1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-piperidinamine

Database IDs

• CAS Number: 1156407-08-7
• MDL Number: MFCD12090516

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.8556275
• LogD (pH = 7.4): -4.2671914
• Log P: -1.7586094
• Molar Refractivity: 61.1999 cm^3
• Polarizability: 24.928015 Å^3
• Polar Surface Area: 63.4 Å^2