3-(4-chloro-3-nitrobenzoyl)-1-(piperidin-1-yl)urea

• ChemBase ID: 83101
• Molecular Formular: C13H15ClN4O4
• Molecular Mass: 326.7356
• Monoisotopic Mass: 326.07818266
• SMILES: [N+](=O)(c1cc(ccc1Cl)C(=O)NC(=O)NN1CCCCC1)[O-]
• Canonical SMILES: O=C(NC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)NN1CCCCC1
• InChI: InChI=1S/C13H15ClN4O4/c14-10-5-4-9(8-11(10)18(21)22)12(19)15-13(20)16-17-6-2-1-3-7-17/h4-5,8H,1-3,6-7H2,(H2,15,16,19,20)
• InChIKey: GWNVBACEVHRWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chloro-3-nitrobenzoyl)-1-(piperidin-1-yl)urea
• IUPAC Traditional name: 3-(4-chloro-3-nitrobenzoyl)-1-(piperidin-1-yl)urea
• Synonyms: N-(4-chloro-3-nitrobenzoyl)-N'-piperidinourea

Database IDs

• MDL Number: MFCD00126426
• PubChem SID: 162070220
• PubChem CID: 2779595

CALCULATED PROPERTIES

• Acid pKa: 9.744354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7425404
• LogD (pH = 7.4): 1.7407376
• Log P: 1.7426383
• Molar Refractivity: 80.7439 cm^3
• Polarizability: 30.06808 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true