methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate

• ChemBase ID: 127611
• Molecular Formular: C19H25Cl2N3O3
• Molecular Mass: 414.3261
• Monoisotopic Mass: 413.12729704
• SMILES: Clc1ccc(cc1Cl)CC(=O)N1CCN(C(=O)OC)CC1CN1CCCC1
• Canonical SMILES: COC(=O)N1CCN(C(C1)CN1CCCC1)C(=O)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3
• InChIKey: HJUAKZYKCANOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• IUPAC Traditional name: methyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
• Synonyms: GR-89696

Database IDs

• CAS Number: 126766-32-3
• PubChem SID: 162221929
• PubChem CID: 3505
• CHEMBL: 277863
• Wikipedia Title: GR-89696

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.113733664
• LogD (pH = 7.4): 1.6555839
• Log P: 2.637007
• Molar Refractivity: 105.766 cm^3
• Polarizability: 41.28291 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true