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

• ChemBase ID: 61633
• Molecular Formular: C20H23FN2O3
• Molecular Mass: 358.4066232
• Monoisotopic Mass: 358.16927083
• SMILES: C(=O)(N1CCC(CC1)(CNc1ccc(F)cc1)O)OCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NCC1(O)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H23FN2O3/c21-17-6-8-18(9-7-17)22-15-20(25)10-12-23(13-11-20)19(24)26-14-16-4-2-1-3-5-16/h1-9,22,25H,10-15H2
• InChIKey: FMUNMRJZIXHJIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19982786
• PubChem SID: 162027374
• PubChem CID: 56773849

CALCULATED PROPERTIES

• Acid pKa: 14.323296
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.396465
• LogD (pH = 7.4): 2.4195547
• Log P: 2.4198573
• Molar Refractivity: 98.6086 cm^3
• Polarizability: 37.25787 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%