benzyl 4-{[(4-chloro-2-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 61632
• Molecular Formular: C20H22ClFN2O3
• Molecular Mass: 392.8516832
• Monoisotopic Mass: 392.13029847
• SMILES: C(=O)(N1CCC(CC1)(CNc1c(cc(cc1)Cl)F)O)OCc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)F)NCC1(O)CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H22ClFN2O3/c21-16-6-7-18(17(22)12-16)23-14-20(26)8-10-24(11-9-20)19(25)27-13-15-4-2-1-3-5-15/h1-7,12,23,26H,8-11,13-14H2
• InChIKey: JYNDUQOGHSDGQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-{[(4-chloro-2-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-{[(4-chloro-2-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate
• Synonyms: Benzyl 4-{[(4-chloro-2-fluorophenyl)amino]methyl}-4-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD19982787
• PubChem SID: 162027373
• PubChem CID: 56773848

CALCULATED PROPERTIES

• Acid pKa: 14.323162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0235837
• LogD (pH = 7.4): 3.023898
• Log P: 3.023902
• Molar Refractivity: 103.4134 cm^3
• Polarizability: 39.158733 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%