2-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 646349
• Molecular Formular: C20H28FN3O
• Molecular Mass: 345.4542232
• Monoisotopic Mass: 345.22164075
• SMILES: C(=O)(N1CCCCC1)CN1CCN(CC1)C/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C20H28FN3O/c21-19-8-6-18(7-9-19)5-4-10-22-13-15-23(16-14-22)17-20(25)24-11-2-1-3-12-24/h4-9H,1-3,10-17H2/b5-4+
• InChIKey: MGSGUCAFWBTTAB-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• Synonyms: 1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7290571
• LogD (pH = 7.4): 2.2490466
• Log P: 2.4831388
• Molar Refractivity: 101.028 cm^3
• Polarizability: 38.394135 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.62
• LOG S: -3.96
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5