2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 447375
• Molecular Formular: C20H31FN4O
• Molecular Mass: 362.4847432
• Monoisotopic Mass: 362.24818985
• SMILES: C(=O)(N1CCN(CC1)CCN1CCCC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)CCN1CCCC1)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H31FN4O/c1-22(2)19(17-5-7-18(21)8-6-17)20(26)25-15-13-24(14-16-25)12-11-23-9-3-4-10-23/h5-8,19H,3-4,9-16H2,1-2H3
• InChIKey: LAPSRJPRIRHINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-2-(4-fluorophenyl)-1-{4-[2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}ethanone
• Synonyms: (1-(4-fluorophenyl)-2-oxo-2-{4-[2-(1-pyrrolidinyl)ethyl]-1-piperazinyl}ethyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3057413
• LogD (pH = 7.4): -0.6358142
• Log P: 1.6592551
• Molar Refractivity: 103.8728 cm^3
• Polarizability: 40.08609 Å^3
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -4.03
• Polar Surface Area: 30.03 Å^2
• Rotatable Bonds: 6