3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

• ChemBase ID: 278164
• Molecular Formular: C11H19N3S
• Molecular Mass: 225.35366
• Monoisotopic Mass: 225.12996862
• SMILES: n1c(sc(c1)CN1CC(C(CC1)N)C)C
• Canonical SMILES: NC1CCN(CC1C)Cc1cnc(s1)C
• InChI: InChI=1S/C11H19N3S/c1-8-6-14(4-3-11(8)12)7-10-5-13-9(2)15-10/h5,8,11H,3-4,6-7,12H2,1-2H3
• InChIKey: FLXPPMPDOUJTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine
• Synonyms: 3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-amine

Database IDs

• MDL Number: MFCD14693335
• PubChem SID: 164334074
• PubChem CID: 54594841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.448363
• LogD (pH = 7.4): -2.5385613
• Log P: 0.5194409
• Molar Refractivity: 63.8321 cm^3
• Polarizability: 25.073675 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.544

Product Information

• Purity: 95%