1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase ID: 724396
• Molecular Formular: C21H22FNO3
• Molecular Mass: 355.4026832
• Monoisotopic Mass: 355.15837179
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1)F
• InChI: InChI=1S/C21H22FNO3/c1-15(24)21(16-7-4-3-5-8-16)11-13-23(14-12-21)20(25)19-17(22)9-6-10-18(19)26-2/h3-10H,11-14H2,1-2H3
• InChIKey: CGEGBYLSZUDELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenylpiperidin-4-yl]ethanone
• Synonyms: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-phenyl-4-piperidinyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.935661
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3488233
• LogD (pH = 7.4): 3.3488233
• Log P: 3.3488233
• Molar Refractivity: 98.1384 cm^3
• Polarizability: 37.174065 Å^3
• Polar Surface Area: 46.61 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: 2.31
• LOG S: -3.76
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4