(2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 480421
• Molecular Formular: C25H24FN3O
• Molecular Mass: 401.4759632
• Monoisotopic Mass: 401.19034062
• SMILES: N1(C(=O)/C(=C/c2ccccc2)/F)CC(c2c(c3ccc(cc3)C)cncn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C25H24FN3O/c1-18-9-11-20(12-10-18)22-15-27-17-28-24(22)21-8-5-13-29(16-21)25(30)23(26)14-19-6-3-2-4-7-19/h2-4,6-7,9-12,14-15,17,21H,5,8,13,16H2,1H3/b23-14-
• InChIKey: VBEWBOLLHZJVEC-UCQKPKSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2Z)-2-fluoro-1-{3-[5-(4-methylphenyl)pyrimidin-4-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• Synonyms: 4-{1-[(2Z)-2-fluoro-3-phenyl-2-propenoyl]-3-piperidinyl}-5-(4-methylphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4982076
• LogD (pH = 7.4): 4.4982214
• Log P: 4.4982214
• Molar Refractivity: 117.9538 cm^3
• Polarizability: 45.5888 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.83
• LOG S: -6.13
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4