(3S,4R)-3-benzyl-1-methylpiperidin-4-amine

• ChemBase ID: 307444
• Molecular Formular: C13H20N2
• Molecular Mass: 204.3113
• Monoisotopic Mass: 204.16264865
• SMILES: [C@@H]1(CN(CC[C@H]1N)C)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CCN(C[C@@H]1Cc1ccccc1)C
• InChI: InChI=1S/C13H20N2/c1-15-8-7-13(14)12(10-15)9-11-5-3-2-4-6-11/h2-6,12-13H,7-10,14H2,1H3/t12-,13+/m0/s1
• InChIKey: DPPPALZSPFEMNV-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-methylpiperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-methylpiperidin-4-amine
• Synonyms: rac-(3S,4R)-3-benzyl-1-methylpiperidin-4-amine

Database IDs

• CAS Number: 952480-26-1
• MDL Number: MFCD09802316

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.181088
• LogD (pH = 7.4): -2.0383642
• Log P: 1.4590435
• Molar Refractivity: 64.4823 cm^3
• Polarizability: 25.522701 Å^3
• Polar Surface Area: 29.26 Å^2