3-[1-(adamantan-1-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide

• ChemBase ID: 355181
• Molecular Formular: C24H33FN2O
• Molecular Mass: 384.5300232
• Monoisotopic Mass: 384.25769191
• SMILES: C12(N3CC(CCC(=O)Nc4c(F)cccc4)CCC3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C24H33FN2O/c25-21-5-1-2-6-22(21)26-23(28)8-7-17-4-3-9-27(16-17)24-13-18-10-19(14-24)12-20(11-18)15-24/h1-2,5-6,17-20H,3-4,7-16H2,(H,26,28)
• InChIKey: OOMISKHSUBTYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(adamantan-1-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-[1-(adamantan-1-yl)piperidin-3-yl]-N-(2-fluorophenyl)propanamide
• Synonyms: 3-[1-(1-adamantyl)-3-piperidinyl]-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.018005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.145784
• LogD (pH = 7.4): 1.3971323
• Log P: 4.3023458
• Molar Refractivity: 111.5796 cm^3
• Polarizability: 42.934116 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.57
• LOG S: -5.87
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5