3-(piperidin-1-ylmethyl)-1,4-thiazepane

• ChemBase ID: 117177
• Molecular Formular: C11H22N2S
• Molecular Mass: 214.37078
• Monoisotopic Mass: 214.15036971
• SMILES: N1(CC2NCCCSC2)CCCCC1
• Canonical SMILES: C1CCN(CC1)CC1CSCCCN1
• InChI: InChI=1S/C11H22N2S/c1-2-6-13(7-3-1)9-11-10-14-8-4-5-12-11/h11-12H,1-10H2
• InChIKey: SDPAUUUOUZICEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-1-ylmethyl)-1,4-thiazepane
• IUPAC Traditional name: 3-(piperidin-1-ylmethyl)-1,4-thiazepane
• Synonyms: 3-(piperidin-1-ylmethyl)-1,4-thiazepane

Database IDs

• PubChem SID: 162107175
• PubChem CID: 71300289

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3542364
• LogD (pH = 7.4): -1.1375448
• Log P: 1.3129252
• Molar Refractivity: 64.5962 cm^3
• Polarizability: 25.662458 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.515

Product Information

• Purity: 95+%