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

• ChemBase ID: 377077
• Molecular Formular: C20H22FNO2
• Molecular Mass: 327.3925832
• Monoisotopic Mass: 327.16345717
• SMILES: C(=O)(C1CN(Cc2ccc(F)cc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FNO2/c1-24-19-6-2-4-16(12-19)20(23)17-5-3-11-22(14-17)13-15-7-9-18(21)10-8-15/h2,4,6-10,12,17H,3,5,11,13-14H2,1H3
• InChIKey: PBQOMWDSAYDUSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.349659
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7382376
• LogD (pH = 7.4): 3.432264
• Log P: 3.8829305
• Molar Refractivity: 93.3253 cm^3
• Polarizability: 35.825497 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: -3.18
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4