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

• ChemBase ID: 192977
• Molecular Formular: C17H28N2O3
• Molecular Mass: 308.41582
• Monoisotopic Mass: 308.20999277
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C17H28N2O3/c1-15(2)16(3)4-5-17(15,12-13(16)21)14(22)19-8-6-18(7-9-19)10-11-20/h20H,4-12H2,1-3H3
• InChIKey: KMUNOUDOGWERHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248887
• PubChem CID: 2920569

CALCULATED PROPERTIES

• Acid pKa: 15.591945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24683315
• LogD (pH = 7.4): 0.8263627
• Log P: 0.8421524
• Molar Refractivity: 84.6423 cm^3
• Polarizability: 33.294907 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds