2-(3-fluoro-4-hydroxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 580453
• Molecular Formular: C17H24FNO3
• Molecular Mass: 309.3757632
• Monoisotopic Mass: 309.17402185
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C17H24FNO3/c1-22-9-3-5-13-4-2-8-19(12-13)17(21)11-14-6-7-16(20)15(18)10-14/h6-7,10,13,20H,2-5,8-9,11-12H2,1H3
• InChIKey: VSDCZCSTJQOHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethanone
• Synonyms: 2-fluoro-4-{2-[3-(3-methoxypropyl)-1-piperidinyl]-2-oxoethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.406905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4009306
• LogD (pH = 7.4): 2.3610153
• Log P: 2.4014645
• Molar Refractivity: 83.674 cm^3
• Polarizability: 32.045036 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.69
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6