rel-[(3R,4R)-4-amino-1-benzylpiperidin-3-yl]methanol

• ChemBase ID: 812642
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: [C@@H]1(CCN(C[C@@H]1CO)Cc1ccccc1)N
• Canonical SMILES: OC[C@H]1CN(CC[C@@H]1N)Cc1ccccc1
• InChI: InChI=1S/C13H20N2O/c14-13-6-7-15(9-12(13)10-16)8-11-4-2-1-3-5-11/h1-5,12-13,16H,6-10,14H2/t12-,13+/m1/s1
• InChIKey: CZCYWYTZXZUBOO-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-[(3R,4R)-4-amino-1-benzylpiperidin-3-yl]methanol
• IUPAC Traditional name: rel-[(3R,4R)-4-amino-1-benzylpiperidin-3-yl]methanol
• Synonyms: TRANS-4-AMINO-1-BENZYL-3-HYDROXYMETHYL PIPERIDINE

Database IDs

• CAS Number: 1177198-30-9

CALCULATED PROPERTIES

• Acid pKa: 15.383007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9864125
• LogD (pH = 7.4): -2.7361715
• Log P: 0.42954448
• Molar Refractivity: 65.9668 cm^3
• Polarizability: 26.176825 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%