1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 706139
• Molecular Formular: C21H31F2N3O
• Molecular Mass: 379.4871464
• Monoisotopic Mass: 379.24351907
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H31F2N3O/c1-2-24-10-12-25(13-11-24)16-21(27)26-9-3-4-18(15-26)6-5-17-7-8-19(22)20(23)14-17/h7-8,14,18H,2-6,9-13,15-16H2,1H3
• InChIKey: PZQKQILJHPAIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-(4-ethylpiperazin-1-yl)ethanone
• Synonyms: 1-(2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4-ethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66498
• LogD (pH = 7.4): 2.4152386
• Log P: 3.036174
• Molar Refractivity: 104.8304 cm^3
• Polarizability: 40.002876 Å^3
• Polar Surface Area: 26.79 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: 3.12
• LOG S: -2.37
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5