1-(2-chloropyridine-3-carbonyl)-4-(2-methoxyphenyl)piperazine

• ChemBase ID: 86269
• Molecular Formular: C17H18ClN3O2
• Molecular Mass: 331.79672
• Monoisotopic Mass: 331.10875451
• SMILES: N1(C(=O)c2c(nccc2)Cl)CCN(c2c(cccc2)OC)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C17H18ClN3O2/c1-23-15-7-3-2-6-14(15)20-9-11-21(12-10-20)17(22)13-5-4-8-19-16(13)18/h2-8H,9-12H2,1H3
• InChIKey: BYXIOWUHZMAEEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridine-3-carbonyl)-4-(2-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(2-chloropyridine-3-carbonyl)-4-(2-methoxyphenyl)piperazine
• Synonyms: (2-Chloropyridin-3-yl)[4-(2-methoxyphenyl)piperazino]methanone

Database IDs

• MDL Number: MFCD01341254
• PubChem SID: 162073385
• PubChem CID: 737225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4581263
• LogD (pH = 7.4): 2.4583533
• Log P: 2.4583561
• Molar Refractivity: 91.6508 cm^3
• Polarizability: 34.12142 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant