4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide

• ChemBase ID: 6275
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: c1(ccc(cc1)CC[C@@H](C)NCC(=O)c1ccc(F)cc1)C(=O)N
• Canonical SMILES: C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1
• InChIKey: OIWWNWQZJJKBTR-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide
• IUPAC Traditional name: 4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide
• Synonyms: 4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE

Database IDs

• PubChem SID: 162103429
• PubChem CID: 15991577

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29175746
• LogD (pH = 7.4): 2.017743
• Log P: 2.906964
• Molar Refractivity: 92.2773 cm^3
• Polarizability: 34.95786 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.68
• LOG S: -5.1
• Solubility (Water): 2.61e-03 g/l

DETAILS

DrugBank - DB08672

Drug information: experimental