2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethan-1-one

• ChemBase ID: 492975
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)CC2CCN(CC2)CC)C(CC1)c1ccccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC1c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-2-19-11-8-15(9-12-19)14-18(21)20-13-10-17(20)16-6-4-3-5-7-16/h3-7,15,17H,2,8-14H2,1H3
• InChIKey: GKQLJLOQRCUFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-1-(2-phenylazetidin-1-yl)ethanone
• Synonyms: 1-ethyl-4-[2-oxo-2-(2-phenyl-1-azetidinyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1026336
• LogD (pH = 7.4): 0.4676218
• Log P: 2.121774
• Molar Refractivity: 86.4885 cm^3
• Polarizability: 33.716198 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.56
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4