4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline

• ChemBase ID: 6187
• Molecular Formular: C14H19BrN2O
• Molecular Mass: 311.21746
• Monoisotopic Mass: 310.06807524
• SMILES: Brc1cc(c(cc1)N)C(=O)N1C[C@H](C)C[C@@H](C1)C
• Canonical SMILES: C[C@@H]1C[C@H](C)CN(C1)C(=O)c1cc(Br)ccc1N
• InChI: InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
• InChIKey: IUPOWBZLJSPZFT-AOOOYVTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline
• IUPAC Traditional name: 4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]aniline
• Synonyms: 4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline

Database IDs

• PubChem SID: 160969612; 99445050
• PubChem CID: 24764440

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4410021
• LogD (pH = 7.4): 3.441372
• Log P: 3.4413767
• Molar Refractivity: 78.3382 cm^3
• Polarizability: 29.225 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.18
• LOG S: -3.18
• Solubility (Water): 2.06e-01 g/l

DETAILS

DrugBank - DB08579

Drug information: experimental