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

• ChemBase ID: 48542
• Molecular Formular: C17H18ClN3O
• Molecular Mass: 315.79732
• Monoisotopic Mass: 315.11383989
• SMILES: C(=O)(c1c(nccc1)Cl)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Clc1ncccc1C(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H18ClN3O/c18-16-15(7-4-8-19-16)17(22)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14/h1-8H,9-13H2
• InChIKey: ZEWYRTWXHMORON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(2-chloropyridine-3-carbonyl)piperazine
• IUPAC Traditional name: 1-benzyl-4-(2-chloropyridine-3-carbonyl)piperazine
• Synonyms: (4-Benzyl-1-piperazinyl)(2-chloro-3-pyridinyl)-methanone

Database IDs

• MDL Number: MFCD03377660
• PubChem SID: 162053305
• PubChem CID: 2467767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1821917
• LogD (pH = 7.4): 2.362477
• Log P: 2.4493804
• Molar Refractivity: 89.3017 cm^3
• Polarizability: 33.805973 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false