tert-butyl 4-{[(3-chloro-5-fluorophenyl)formamido]methyl}piperidine-1-carboxylate

• ChemBase ID: 163294
• Molecular Formular: C18H24ClFN2O3
• Molecular Mass: 370.8461632
• Monoisotopic Mass: 370.14594854
• SMILES: C(C)(C)(C)OC(=O)N1CCC(CC1)CNC(=O)c1cc(cc(c1)F)Cl
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)NCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H24ClFN2O3/c1-18(2,3)25-17(24)22-6-4-12(5-7-22)11-21-16(23)13-8-14(19)10-15(20)9-13/h8-10,12H,4-7,11H2,1-3H3,(H,21,23)
• InChIKey: SGLIQXDPPSFKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(3-chloro-5-fluorophenyl)formamido]methyl}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[(3-chloro-5-fluorophenyl)formamido]methyl}piperidine-1-carboxylate
• Synonyms: N-(tert-Butyloxycarbonyl-piperidin-4-yl)methyl-3-chloro-5-fluorobenzamide

Database IDs

• PubChem SID: 162257429
• PubChem CID: 71314374

CALCULATED PROPERTIES

• Acid pKa: 13.919068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1818602
• LogD (pH = 7.4): 3.1818607
• Log P: 3.1818607
• Molar Refractivity: 95.0238 cm^3
• Polarizability: 36.225643 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B690725

N-Piperidinyl acetamide derivative.