4-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine

• ChemBase ID: 570290
• Molecular Formular: C17H23FN2O
• Molecular Mass: 290.3757232
• Monoisotopic Mass: 290.17944159
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)[C@H]1NCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCN(CC1)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C17H23FN2O/c18-15-5-3-13(4-6-15)12-14-7-10-20(11-8-14)17(21)16-2-1-9-19-16/h3-6,14,16,19H,1-2,7-12H2/t16-/m0/s1
• InChIKey: RUWOVWPVQFODIW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• IUPAC Traditional name: 4-[(4-fluorophenyl)methyl]-1-[(2S)-pyrrolidine-2-carbonyl]piperidine
• Synonyms: 4-(4-fluorobenzyl)-1-L-prolylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8052444
• LogD (pH = 7.4): 0.04343497
• Log P: 2.401728
• Molar Refractivity: 81.2829 cm^3
• Polarizability: 31.438805 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.44
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3