[1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanol

• ChemBase ID: 43861
• Molecular Formular: C17H26N2O
• Molecular Mass: 274.40114
• Monoisotopic Mass: 274.20451346
• SMILES: N1(C2CCN(CC2)Cc2ccccc2)CC(CC1)CO
• Canonical SMILES: OCC1CCN(C1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O/c20-14-16-6-11-19(13-16)17-7-9-18(10-8-17)12-15-4-2-1-3-5-15/h1-5,16-17,20H,6-14H2
• InChIKey: HGUHOOSPLSCJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [1-(1-benzylpiperidin-4-yl)pyrrolidin-3-yl]methanol
• Synonyms: [1-(1-Benzyl-4-piperidinyl)tetrahydro-1H-pyrrol-3-yl]methanol; [1-(1-Benzyl-4-piperidinyl)tetrahydro-1H-pyrrol-3-yl]methanol; 1-(1-Benzylpiperidin-4-yl)-3-(hydroxymethyl)tetrahydro-1H-pyrrole

Database IDs

• CAS Number: 937601-78-0
• MDL Number: MFCD08689739
• PubChem SID: 162048624
• PubChem CID: 18526160

CALCULATED PROPERTIES

• Acid pKa: 15.429259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8315008
• LogD (pH = 7.4): -1.6823157
• Log P: 1.3170971
• Molar Refractivity: 83.8943 cm^3
• Polarizability: 32.822327 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%