1-{3-[2-(azetidin-1-ylmethyl)phenoxy]propyl}piperidine

• ChemBase ID: 553062
• Molecular Formular: C18H28N2O
• Molecular Mass: 288.42772
• Monoisotopic Mass: 288.22016353
• SMILES: c1(CN2CCC2)c(OCCCN2CCCCC2)cccc1
• Canonical SMILES: C1CCN(CC1)CCCOc1ccccc1CN1CCC1
• InChI: InChI=1S/C18H28N2O/c1-4-10-19(11-5-1)14-7-15-21-18-9-3-2-8-17(18)16-20-12-6-13-20/h2-3,8-9H,1,4-7,10-16H2
• InChIKey: IEBADQMBYQBHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(azetidin-1-ylmethyl)phenoxy]propyl}piperidine
• IUPAC Traditional name: 1-{3-[2-(azetidin-1-ylmethyl)phenoxy]propyl}piperidine
• Synonyms: 1-{3-[2-(azetidin-1-ylmethyl)phenoxy]propyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9668503
• LogD (pH = 7.4): 0.21604289
• Log P: 2.5743766
• Molar Refractivity: 88.9868 cm^3
• Polarizability: 34.72562 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -2.84
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7