3-(2,5-difluorobenzoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine

• ChemBase ID: 322605
• Molecular Formular: C22H23F2NO2
• Molecular Mass: 371.4203264
• Monoisotopic Mass: 371.16968542
• SMILES: c1(C(=O)C2CN(C/C=C/c3ccc(cc3)OC)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(cc1)/C=C/CN1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C22H23F2NO2/c1-27-19-9-6-16(7-10-19)4-2-12-25-13-3-5-17(15-25)22(26)20-14-18(23)8-11-21(20)24/h2,4,6-11,14,17H,3,5,12-13,15H2,1H3/b4-2+
• InChIKey: ZLBOONARBUCAMM-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorobenzoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine
• IUPAC Traditional name: 3-(2,5-difluorobenzoyl)-1-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]piperidine
• Synonyms: (2,5-difluorophenyl){1-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430081
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9362042
• LogD (pH = 7.4): 4.4241633
• Log P: 4.635548
• Molar Refractivity: 103.8603 cm^3
• Polarizability: 39.00802 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.62
• LOG S: -4.41
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5