4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193049
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H28N2O2/c1-5-18-8-10-19(11-9-18)14(21)17-7-6-16(4,13(20)12-17)15(17,2)3/h5-12H2,1-4H3
• InChIKey: HDHOCXQWYZHQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 4-(4-ethylpiperazine-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164248959
• PubChem CID: 2898030

CALCULATED PROPERTIES

• Acid pKa: 18.168777
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9504417
• LogD (pH = 7.4): 1.8488785
• Log P: 1.8890624
• Molar Refractivity: 83.0986 cm^3
• Polarizability: 32.661526 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds