1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 192975
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H26N2O2/c1-14(2)15(3)5-6-16(14,11-12(15)19)13(20)18-9-7-17(4)8-10-18/h5-11H2,1-4H3
• InChIKey: ZMBSZRAWHINMPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-4-(4-methylpiperazine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164248885
• PubChem CID: 2898016

CALCULATED PROPERTIES

• Acid pKa: 18.16878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8131736
• LogD (pH = 7.4): 1.5096567
• Log P: 1.5322545
• Molar Refractivity: 78.35 cm^3
• Polarizability: 30.821413 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds