N-phenyl-2,5-bis[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]aniline

• ChemBase ID: 313211
• Molecular Formular: C32H43N5O2
• Molecular Mass: 529.71612
• Monoisotopic Mass: 529.34167564
• SMILES: c1c(ccc(c1Nc1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)C(=O)N1CCC(CC1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Nc1ccccc1)C(=O)N1CCC(CC1)N1CCCC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C32H43N5O2/c38-31(36-20-12-27(13-21-36)34-16-4-5-17-34)25-10-11-29(30(24-25)33-26-8-2-1-3-9-26)32(39)37-22-14-28(15-23-37)35-18-6-7-19-35/h1-3,8-11,24,27-28,33H,4-7,12-23H2
• InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2,5-bis[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]aniline
• IUPAC Traditional name: N-phenyl-2,5-bis[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]aniline
• Synonyms: UNC1215

Database IDs

• CAS Number: 1415800-43-9

CALCULATED PROPERTIES

• Acid pKa: 17.806925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6772683
• LogD (pH = 7.4): -0.4186604
• Log P: 4.1743636
• Molar Refractivity: 158.272 cm^3
• Polarizability: 60.014282 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Epigenetic Reader Domain

Product Information

• Salt Data: Free Base