1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one

• ChemBase ID: 860723
• Molecular Formular: C23H33FN4O2
• Molecular Mass: 416.5321232
• Monoisotopic Mass: 416.25875454
• SMILES: N1(C(=O)CCCN2C(=O)CCC2)CC(N2CCN(c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H33FN4O2/c24-19-7-9-20(10-8-19)25-14-16-26(17-15-25)21-4-1-13-28(18-21)23(30)6-3-12-27-11-2-5-22(27)29/h7-10,21H,1-6,11-18H2
• InChIKey: PGWPUXYXBQKAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-4-oxobutyl)pyrrolidin-2-one
• Synonyms: 1-(4-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-4-oxobutyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.44258228
• LogD (pH = 7.4): 1.2350376
• Log P: 1.6532843
• Molar Refractivity: 116.3045 cm^3
• Polarizability: 44.205776 Å^3
• Polar Surface Area: 47.1 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: 1.54
• LOG S: -2.08
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 6