3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol

• ChemBase ID: 488027
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: C12(C(=C)C(C(C1)CC2)(C)C)C(=O)N1CC(CCC1)CCCO
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)C12CCC(C1)C(C2=C)(C)C
• InChI: InChI=1S/C19H31NO2/c1-14-18(2,3)16-8-9-19(14,12-16)17(22)20-10-4-6-15(13-20)7-5-11-21/h15-16,21H,1,4-13H2,2-3H3
• InChIKey: WIDQVSXEBAGTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol
• IUPAC Traditional name: 3-(1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}piperidin-3-yl)propan-1-ol
• Synonyms: 3-{1-[(3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl)carbonyl]-3-piperidinyl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.785685
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6595254
• LogD (pH = 7.4): 2.6595418
• Log P: 2.659542
• Molar Refractivity: 89.202 cm^3
• Polarizability: 35.123203 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.63
• LOG S: -3.34
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4