2-(adamantan-1-yl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 404609
• Molecular Formular: C20H32N2O
• Molecular Mass: 316.48088
• Monoisotopic Mass: 316.25146365
• SMILES: N1(C(=O)CC23CC4CC(C3)CC(C2)C4)CC(N2CCCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H32N2O/c23-19(22-13-18(14-22)21-4-2-1-3-5-21)12-20-9-15-6-16(10-20)8-17(7-15)11-20/h15-18H,1-14H2
• InChIKey: QLWXJHXEBUJEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(adamantan-1-yl)-1-[3-(piperidin-1-yl)azetidin-1-yl]ethanone
• Synonyms: 1-[1-(1-adamantylacetyl)azetidin-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44177452
• LogD (pH = 7.4): 2.1704955
• Log P: 2.710073
• Molar Refractivity: 92.4154 cm^3
• Polarizability: 36.658493 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.85
• LOG S: -4.79
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3