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

• ChemBase ID: 193313
• Molecular Formular: C16H25NO2
• Molecular Mass: 263.3752
• Monoisotopic Mass: 263.18852905
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCCCC1
• InChI: InChI=1S/C16H25NO2/c1-14(2)15(3)7-8-16(14,11-12(15)18)13(19)17-9-5-4-6-10-17/h4-11H2,1-3H3
• InChIKey: UDFWTAUSNQYSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249223
• PubChem CID: 2897994

CALCULATED PROPERTIES

• Acid pKa: 18.150227
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5354884
• LogD (pH = 7.4): 2.5355008
• Log P: 2.535501
• Molar Refractivity: 74.4419 cm^3
• Polarizability: 29.293352 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds