benzyl 4-{[(3-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 61568
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(N1CCC(CC1)(CNc1cc(F)ccc1)O)OCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)NCC1(O)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23FN2O3/c21-17-7-4-8-18(13-17)22-15-20(25)9-11-23(12-10-20)19(24)26-14-16-5-2-1-3-6-16/h1-8,13,22,25H,9-12,14-15H2
• InChIKey: VLKOZHAKGACLRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(3-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-{[(3-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• Synonyms: Benzyl 4-{[(3-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19686118
• PubChem SID: 162027309
• PubChem CID: 56773836

CALCULATED PROPERTIES

• Acid pKa: 14.323294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.416671
• LogD (pH = 7.4): 2.419817
• Log P: 2.4198573
• Molar Refractivity: 98.6086 cm^3
• Polarizability: 37.258026 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Gum °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%