1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase ID: 498408
• Molecular Formular: C22H32FN3O
• Molecular Mass: 373.5073832
• Monoisotopic Mass: 373.25294088
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccc(F)cc2)CCC1)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H32FN3O/c23-20-7-5-18(6-8-20)16-24-14-9-21(10-15-24)26-13-3-4-19(17-26)22(27)25-11-1-2-12-25/h5-8,19,21H,1-4,9-17H2
• InChIKey: AMADGOGUNQASHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC Traditional name: 1-{1-[(4-fluorophenyl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• Synonyms: 1'-(4-fluorobenzyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.176893
• LogD (pH = 7.4): -0.3348178
• Log P: 2.3593757
• Molar Refractivity: 107.6527 cm^3
• Polarizability: 41.514706 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.88
• LOG S: -4.38
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4