1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 511076
• Molecular Formular: C18H29NO2
• Molecular Mass: 291.42836
• Monoisotopic Mass: 291.21982917
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C18H29NO2/c1-13-17(2,3)15-7-8-18(13,10-15)16(20)19-9-5-6-14(11-19)12-21-4/h14-15H,1,5-12H2,2-4H3
• InChIKey: YBTASKMYXSYJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-3-(methoxymethyl)piperidine
• Synonyms: 1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.15
• LOG S: -2.77
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0

JChem

• Molar Refractivity: 84.6524 cm^3
• Polarizability: 33.353718 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4550714
• LogD (pH = 7.4): 2.4550877
• Log P: 2.455088