1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase ID: 381512
• Molecular Formular: C21H24FNO2
• Molecular Mass: 341.4191632
• Monoisotopic Mass: 341.17910723
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(F)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H24FNO2/c1-15-7-8-18(22)14-19(15)21(25)23-11-9-17(10-12-23)20(24)13-16-5-3-2-4-6-16/h2-8,14,17,20,24H,9-13H2,1H3
• InChIKey: BQLJHZLROGNZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC Traditional name: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethanol
• Synonyms: 1-[1-(5-fluoro-2-methylbenzoyl)-4-piperidinyl]-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.778923
• LogD (pH = 7.4): 3.7789233
• Log P: 3.7789233
• Molar Refractivity: 97.7675 cm^3
• Polarizability: 36.874603 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.14
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4