3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase ID: 332051
• Molecular Formular: C23H28FN3O3
• Molecular Mass: 413.4851232
• Monoisotopic Mass: 413.21146999
• SMILES: C(C1N(Cc2cocc2)CCNC1=O)C(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C23H28FN3O3/c24-20-4-2-1-3-19(20)13-17-5-9-26(10-6-17)22(28)14-21-23(29)25-8-11-27(21)15-18-7-12-30-16-18/h1-4,7,12,16-17,21H,5-6,8-11,13-15H2,(H,25,29)
• InChIKey: IAAKRLKWFSAAJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-4-(furan-3-ylmethyl)piperazin-2-one
• Synonyms: 3-{2-[4-(2-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-4-(3-furylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.758811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6522431
• LogD (pH = 7.4): 2.1901
• Log P: 2.2039015
• Molar Refractivity: 111.6965 cm^3
• Polarizability: 42.82297 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.42
• LOG S: -2.07
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 6