2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 564794
• Molecular Formular: C17H17F2N3O
• Molecular Mass: 317.3331864
• Monoisotopic Mass: 317.13396862
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Cc1cccc(c1F)F
• InChI: InChI=1S/C17H17F2N3O/c18-14-5-1-3-12(17(14)19)9-16(23)22-8-2-4-13(10-22)15-6-7-20-11-21-15/h1,3,5-7,11,13H,2,4,8-10H2
• InChIKey: XLELEEJCNWRNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,3-difluorophenyl)-1-[3-(pyrimidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4-{1-[(2,3-difluorophenyl)acetyl]-3-piperidinyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1702502
• LogD (pH = 7.4): 2.1702766
• Log P: 2.1702769
• Molar Refractivity: 82.312 cm^3
• Polarizability: 30.883888 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -3.58
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3