(3R)-3-[(naphthalen-1-yl)methyl]piperazin-2-one

• ChemBase ID: 808553
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C1(=O)[C@H](NCCN1)Cc1c2ccccc2ccc1
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1cccc2c1cccc2
• InChI: InChI=1S/C15H16N2O/c18-15-14(16-8-9-17-15)10-12-6-3-5-11-4-1-2-7-13(11)12/h1-7,14,16H,8-10H2,(H,17,18)/t14-/m1/s1
• InChIKey: LZBZZLVHPFFTGC-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(naphthalen-1-yl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-(naphthalen-1-ylmethyl)piperazin-2-one
• Synonyms: (R)-3-NAPHTHALEN-1-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.574517
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26246378
• LogD (pH = 7.4): 1.6062627
• Log P: 1.7448807
• Molar Refractivity: 71.091 cm^3
• Polarizability: 29.100945 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%