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

• ChemBase ID: 193345
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: C12(C(=O)N3C(CC)CCCC3)C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C18H29NO2/c1-5-13-8-6-7-11-19(13)15(21)18-10-9-17(4,14(20)12-18)16(18,2)3/h13H,5-12H2,1-4H3
• InChIKey: JTMQBKLVQMOPBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249255
• PubChem CID: 2920775

CALCULATED PROPERTIES

• Acid pKa: 18.10784
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4745612
• LogD (pH = 7.4): 3.474598
• Log P: 3.4745984
• Molar Refractivity: 83.3847 cm^3
• Polarizability: 32.97493 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds