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

• ChemBase ID: 287112
• Molecular Formular: C18H25Cl3N2O
• Molecular Mass: 391.7629
• Monoisotopic Mass: 390.10324647
• SMILES: Clc1ccc(CC(=O)N2C(CN3CCCC3)CCCC2)cc1Cl.Cl
• Canonical SMILES: O=C(N1CCCCC1CN1CCCC1)Cc1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C18H24Cl2N2O.ClH/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;1H
• InChIKey: NGVLSOWJSUUYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 130497-33-5
• MDL Number: MFCD00672679
• PubChem SID: 180672643
• PubChem CID: 11315337

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

PROPERTIES

Product Information

• Purity: 95+%