(2R)-2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 84772
• Molecular Formular: C14H19ClN2O2
• Molecular Mass: 282.76586
• Monoisotopic Mass: 282.11350554
• SMILES: N1(C(=O)[C@H](Cl)C)CCN(c2ccccc2OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)[C@H](Cl)C
• InChI: InChI=1S/C14H19ClN2O2/c1-11(15)14(18)17-9-7-16(8-10-17)12-5-3-4-6-13(12)19-2/h3-6,11H,7-10H2,1-2H3/t11-/m1/s1
• InChIKey: IBWLZKLBOVBADW-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: (2R)-2-chloro-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
• Synonyms: 2-chloro-1-[4-(2-methoxyphenyl)piperazino]propan-1-one

Database IDs

• MDL Number: MFCD01566886
• PubChem SID: 162071888
• PubChem CID: 28200608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.103511
• LogD (pH = 7.4): 2.1037376
• Log P: 2.1037405
• Molar Refractivity: 76.5182 cm^3
• Polarizability: 29.20108 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true