2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 126233
• Molecular Formular: C18H24Cl2N2O
• Molecular Mass: 355.30196
• Monoisotopic Mass: 354.12656876
• SMILES: C1CCN([C@@H](C1)CN1CCCC1)C(=O)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: O=C(N1CCCC[C@H]1CN1CCCC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C18H24Cl2N2O/c19-16-7-6-14(11-17(16)20)12-18(23)22-10-2-1-5-15(22)13-21-8-3-4-9-21/h6-7,11,15H,1-5,8-10,12-13H2/t15-/m0/s1
• InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3,4-dichlorophenyl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
• Synonyms: BRL-52537

Database IDs

• CAS Number: 130497-33-5
• PubChem SID: 162220573
• PubChem CID: 6603740
• Chemspider ID: 5036053
• Wikipedia Title: BRL-52537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5262375
• LogD (pH = 7.4): 2.0454557
• Log P: 3.794068
• Molar Refractivity: 95.9631 cm^3
• Polarizability: 37.469936 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true