4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117756
• Molecular Formular: C16H21N3S
• Molecular Mass: 287.42304
• Monoisotopic Mass: 287.14561869
• SMILES: n1c(scc1CN1CCC(Cc2ccccc2)CC1)N
• Canonical SMILES: Nc1scc(n1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C16H21N3S/c17-16-18-15(12-20-16)11-19-8-6-14(7-9-19)10-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H2,17,18)
• InChIKey: VJYWBKSFDYPDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-[(4-benzylpiperidin-1-yl)methyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12569908
• PubChem SID: 162090147
• PubChem CID: 43237192

CALCULATED PROPERTIES

• Acid pKa: 16.67378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0792041
• LogD (pH = 7.4): 2.7733564
• Log P: 3.225989
• Molar Refractivity: 84.8472 cm^3
• Polarizability: 32.438328 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.872

Product Information

• Purity: 95+%