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

• ChemBase ID: 677921
• Molecular Formular: C25H29FN2O2
• Molecular Mass: 408.5083632
• Monoisotopic Mass: 408.2213064
• SMILES: C(=O)(c1c(c2ccc(cc2)F)cccc1)N1CCC(CCC(=O)N2CCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1ccccc1C(=O)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C25H29FN2O2/c26-21-10-8-20(9-11-21)22-5-1-2-6-23(22)25(30)28-17-13-19(14-18-28)7-12-24(29)27-15-3-4-16-27/h1-2,5-6,8-11,19H,3-4,7,12-18H2
• InChIKey: PJLCHNVVNJWBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-fluorophenyl)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[2-(4-fluorophenyl)benzoyl]piperidin-4-yl}-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 1-[(4'-fluoro-2-biphenylyl)carbonyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.813653
• LogD (pH = 7.4): 3.8136532
• Log P: 3.8136532
• Molar Refractivity: 116.997 cm^3
• Polarizability: 45.60443 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.09
• LOG S: -5.28
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5