3-[(1-benzylpiperidin-4-yl)amino]propan-1-ol

• ChemBase ID: 14672
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(Cc2ccccc2)CCC(CC1)NCCCO
• Canonical SMILES: OCCCNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H24N2O/c18-12-4-9-16-15-7-10-17(11-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15-16,18H,4,7-13H2
• InChIKey: QLTWYVLPFXWGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-benzylpiperidin-4-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(1-benzylpiperidin-4-yl)amino]propan-1-ol
• Synonyms: 3-(1-Benzyl-piperidin-4-ylamino)-propan-1-ol

Database IDs

• MDL Number: MFCD05237180
• PubChem SID: 160977979
• PubChem CID: 3153466

CALCULATED PROPERTIES

• Acid pKa: 15.9338255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.2360983
• LogD (pH = 7.4): -2.157051
• Log P: 0.9282585
• Molar Refractivity: 75.9148 cm^3
• Polarizability: 29.868357 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false