3-(2-phenylacetamido)-2-[2-(pyridin-3-yl)piperidin-1-yl]propanoic acid

• ChemBase ID: 188548
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(C(=O)O)CNC(=O)Cc2ccccc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(Cc1ccccc1)NCC(N1CCCCC1c1cccnc1)C(=O)O
• InChI: InChI=1S/C21H25N3O3/c25-20(13-16-7-2-1-3-8-16)23-15-19(21(26)27)24-12-5-4-10-18(24)17-9-6-11-22-14-17/h1-3,6-9,11,14,18-19H,4-5,10,12-13,15H2,(H,23,25)(H,26,27)
• InChIKey: KSYSDRSDSATWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylacetamido)-2-[2-(pyridin-3-yl)piperidin-1-yl]propanoic acid
• IUPAC Traditional name: 3-(2-phenylacetamido)-2-[2-(pyridin-3-yl)piperidin-1-yl]propanoic acid

Database IDs

• PubChem SID: 164244458
• PubChem CID: 3834437

CALCULATED PROPERTIES

• Acid pKa: 1.4047176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5693358
• LogD (pH = 7.4): -0.6013395
• Log P: -0.5697095
• Molar Refractivity: 102.2014 cm^3
• Polarizability: 39.951756 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Rare Derivatives of Natural Compounds