(2E)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one

• ChemBase ID: 365305
• Molecular Formular: C23H21F2N3O
• Molecular Mass: 393.4291464
• Monoisotopic Mass: 393.16526875
• SMILES: c1(c(C2CN(C(=O)/C=C/c3ccccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)/C=C/c1ccccc1
• InChI: InChI=1S/C23H21F2N3O/c24-20-10-9-17(13-21(20)25)19-14-26-27-23(19)18-7-4-12-28(15-18)22(29)11-8-16-5-2-1-3-6-16/h1-3,5-6,8-11,13-14,18H,4,7,12,15H2,(H,26,27)/b11-8+
• InChIKey: LGASKPFIYGLKTF-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-phenylprop-2-en-1-one
• Synonyms: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2E)-3-phenyl-2-propenoyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.085115
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.168036
• LogD (pH = 7.4): 4.1681013
• Log P: 4.1681023
• Molar Refractivity: 110.5732 cm^3
• Polarizability: 42.01683 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.18
• LOG S: -7.45
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4