(2E)-3-(2,3-difluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one

• ChemBase ID: 565991
• Molecular Formular: C24H21F2N3O
• Molecular Mass: 405.4398464
• Monoisotopic Mass: 405.16526875
• SMILES: n1c(nccc1C1CCN(C(=O)/C=C/c2c(c(F)ccc2)F)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)c1ccccc1)/C=C/c1cccc(c1F)F
• InChI: InChI=1S/C24H21F2N3O/c25-20-8-4-7-18(23(20)26)9-10-22(30)29-15-12-17(13-16-29)21-11-14-27-24(28-21)19-5-2-1-3-6-19/h1-11,14,17H,12-13,15-16H2/b10-9+
• InChIKey: BJTSTFUHPYLSSI-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,3-difluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2,3-difluorophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]prop-2-en-1-one
• Synonyms: 4-{1-[(2E)-3-(2,3-difluorophenyl)-2-propenoyl]-4-piperidinyl}-2-phenylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.066727
• LogD (pH = 7.4): 5.0667715
• Log P: 5.066772
• Molar Refractivity: 123.5714 cm^3
• Polarizability: 42.752953 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -6.99
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4