2-amino-N-(1-benzylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide

• ChemBase ID: 253762
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: c1(c[nH]c2c1cccc2)CC(C(=O)NC1CCN(Cc2ccccc2)CC1)N
• Canonical SMILES: NC(C(=O)NC1CCN(CC1)Cc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O/c24-21(14-18-15-25-22-9-5-4-8-20(18)22)23(28)26-19-10-12-27(13-11-19)16-17-6-2-1-3-7-17/h1-9,15,19,21,25H,10-14,16,24H2,(H,26,28)
• InChIKey: ASEHVVLKXTZFBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(1-benzylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-amino-N-(1-benzylpiperidin-4-yl)-3-(1H-indol-3-yl)propanamide
• Synonyms: 2-Amino-N-(1-benzyl-piperidin-4-yl)-3-(1H-indol-3-yl)-propionamide

Database IDs

• MDL Number: MFCD01475878
• PubChem SID: 164309672
• PubChem CID: 17570941

CALCULATED PROPERTIES

• Acid pKa: 15.574359
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.9880106
• LogD (pH = 7.4): 0.43090737
• Log P: 2.3443897
• Molar Refractivity: 112.9854 cm^3
• Polarizability: 45.29729 Å^3
• Polar Surface Area: 74.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%