1-(adamantan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase ID: 847167
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C(=O)(N1CCCC1)c1ccc(OC2CCN(C3C4CC5CC3CC(C4)C5)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C1C2CC3CC1CC(C2)C3)N1CCCC1
• InChI: InChI=1S/C26H36N2O2/c29-26(28-9-1-2-10-28)20-3-5-23(6-4-20)30-24-7-11-27(12-8-24)25-21-14-18-13-19(16-21)17-22(25)15-18/h3-6,18-19,21-22,24-25H,1-2,7-17H2
• InChIKey: LDHJEGGGHFSLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(adamantan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC Traditional name: 1-(adamantan-2-yl)-4-[4-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• Synonyms: 1-(2-adamantyl)-4-[4-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.23890434
• LogD (pH = 7.4): 0.86597
• Log P: 3.7219732
• Molar Refractivity: 119.8353 cm^3
• Polarizability: 46.710537 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.92
• LOG S: -4.93
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4