1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one

• ChemBase ID: 502608
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: N1(C(=O)CCCN2CCCCC2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)CCCN1CCCCC1
• InChI: InChI=1S/C18H25ClN2O2/c19-16-7-2-3-8-17(16)23-15-13-21(14-15)18(22)9-6-12-20-10-4-1-5-11-20/h2-3,7-8,15H,1,4-6,9-14H2
• InChIKey: WBILGEPMZPOVNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-4-(piperidin-1-yl)butan-1-one
• Synonyms: 1-{4-[3-(2-chlorophenoxy)-1-azetidinyl]-4-oxobutyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.53201014
• LogD (pH = 7.4): 0.8386504
• Log P: 2.8209388
• Molar Refractivity: 92.3429 cm^3
• Polarizability: 36.268402 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.38
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6