3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide

• ChemBase ID: 176776
• Molecular Formular: C13H16ClFN2O
• Molecular Mass: 270.7303432
• Monoisotopic Mass: 270.09351904
• SMILES: c1c(cc(cc1Cl)F)C(=O)NCC1CCNCC1
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C13H16ClFN2O/c14-11-5-10(6-12(15)7-11)13(18)17-8-9-1-3-16-4-2-9/h5-7,9,16H,1-4,8H2,(H,17,18)
• InChIKey: QRPCIGNHQOSKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: 3-chloro-5-fluoro-N-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-(Piperidin-4-yl)methyl-3-chloro-5-fluorobenzamide

Database IDs

• PubChem SID: 164232686
• PubChem CID: 71751689

CALCULATED PROPERTIES

• Acid pKa: 13.919127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3225985
• LogD (pH = 7.4): -0.654944
• Log P: 1.8986677
• Molar Refractivity: 70.0287 cm^3
• Polarizability: 26.591265 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - P482015

N-Piperidinyl acetamide derivative.