1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 324563
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N5O2/c1-16-5-2-3-6-18(16)27-17-13-25(14-17)19(26)15-23-9-11-24(12-10-23)20-21-7-4-8-22-20/h2-8,17H,9-15H2,1H3
• InChIKey: KIZLIROVJSVWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(2-methylphenoxy)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• Synonyms: 2-(4-{2-[3-(2-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2893751
• LogD (pH = 7.4): 1.8337036
• Log P: 1.8477908
• Molar Refractivity: 104.1418 cm^3
• Polarizability: 39.57173 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.18
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5