3-[1-(adamantan-2-yl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase ID: 772629
• Molecular Formular: C25H34F2N2O
• Molecular Mass: 416.5470664
• Monoisotopic Mass: 416.26392016
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C25H34F2N2O/c26-22-5-3-17(13-23(22)27)14-28-24(30)6-4-16-2-1-7-29(15-16)25-20-9-18-8-19(11-20)12-21(25)10-18/h3,5,13,16,18-21,25H,1-2,4,6-12,14-15H2,(H,28,30)
• InChIKey: VUXQLMIOSDAUII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5016365
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0804504
• LogD (pH = 7.4): 1.3597394
• Log P: 4.576817
• Molar Refractivity: 114.6836 cm^3
• Polarizability: 44.4489 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.77
• LOG S: -5.66
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6