3-[1-(adamantan-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide

• ChemBase ID: 408311
• Molecular Formular: C25H36N2O2
• Molecular Mass: 396.56554
• Monoisotopic Mass: 396.2776784
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H36N2O2/c1-29-23-4-2-3-22(16-23)26-24(28)6-5-17-7-9-27(10-8-17)25-20-12-18-11-19(14-20)15-21(25)13-18/h2-4,16-21,25H,5-15H2,1H3,(H,26,28)
• InChIKey: VBOXUUBRFCYMLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(adamantan-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-[1-(adamantan-2-yl)piperidin-4-yl]-N-(3-methoxyphenyl)propanamide
• Synonyms: 3-[1-(2-adamantyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.78627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8502588
• LogD (pH = 7.4): 1.0258749
• Log P: 4.3488836
• Molar Refractivity: 117.7368 cm^3
• Polarizability: 45.80925 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.84
• LOG S: -5.14
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5