1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193215
• Molecular Formular: C17H27NO2
• Molecular Mass: 277.40178
• Monoisotopic Mass: 277.20417911
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H27NO2/c1-12-6-5-9-18(11-12)14(20)17-8-7-16(4,13(19)10-17)15(17,2)3/h12H,5-11H2,1-4H3
• InChIKey: HKIBCRLHCNTBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-4-(3-methylpiperidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164249125
• PubChem CID: 2921570

CALCULATED PROPERTIES

• Acid pKa: 18.130075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9004493
• LogD (pH = 7.4): 2.9004736
• Log P: 2.9004738
• Molar Refractivity: 78.9135 cm^3
• Polarizability: 31.13381 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds