2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase ID: 522695
• Molecular Formular: C17H22F2N2O
• Molecular Mass: 308.3661864
• Monoisotopic Mass: 308.17001977
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O/c1-12-5-2-3-8-21(12)14-10-20(11-14)16(22)9-13-6-4-7-15(18)17(13)19/h4,6-7,12,14H,2-3,5,8-11H2,1H3
• InChIKey: VCWPCFODLBELQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• Synonyms: 1-{1-[(2,3-difluorophenyl)acetyl]-3-azetidinyl}-2-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23150966
• LogD (pH = 7.4): 1.9969915
• Log P: 2.7106352
• Molar Refractivity: 81.6951 cm^3
• Polarizability: 31.210133 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: 2.77
• LOG S: -3.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3