3-bromo-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine

• ChemBase ID: 313184
• Molecular Formular: C15H20BrN3O
• Molecular Mass: 338.2428
• Monoisotopic Mass: 337.07897428
• SMILES: c1(cncc(c1)C(=O)N1CCC(CC1)N1CCCC1)Br
• Canonical SMILES: Brc1cncc(c1)C(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2
• InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine
• IUPAC Traditional name: 3-bromo-5-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]pyridine
• Synonyms: UNC669

Database IDs

• CAS Number: 1314241-44-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1654212
• LogD (pH = 7.4): -1.0100391
• Log P: 1.254922
• Molar Refractivity: 83.3878 cm^3
• Polarizability: 31.689896 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Epigenetic Reader Domain

Product Information

• Salt Data: Free Base