1-[(4-fluorophenyl)methyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 494176
• Molecular Formular: C20H22FNO2
• Molecular Mass: 327.3925832
• Monoisotopic Mass: 327.16345717
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO2/c1-24-19-7-3-2-6-18(19)20(23)16-5-4-12-22(14-16)13-15-8-10-17(21)11-9-15/h2-3,6-11,16H,4-5,12-14H2,1H3
• InChIKey: RUXKFNZBBLVLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• Synonyms: [1-(4-fluorobenzyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.025522
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9111903
• LogD (pH = 7.4): 3.5401707
• Log P: 3.8829305
• Molar Refractivity: 93.3253 cm^3
• Polarizability: 35.82744 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -3.24
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4