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

• ChemBase ID: 498940
• Molecular Formular: C18H26FNO2
• Molecular Mass: 307.4029432
• Monoisotopic Mass: 307.1947573
• SMILES: N1(C(=O)Cc2cc(c(cc2)F)C)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H26FNO2/c1-14-11-16(7-8-17(14)19)12-18(21)20-9-3-5-15(13-20)6-4-10-22-2/h7-8,11,15H,3-6,9-10,12-13H2,1-2H3
• InChIKey: TZOKCFAJBXWEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methylphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-fluoro-3-methylphenyl)-1-[3-(3-methoxypropyl)piperidin-1-yl]ethanone
• Synonyms: 1-[(4-fluoro-3-methylphenyl)acetyl]-3-(3-methoxypropyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.218451
• LogD (pH = 7.4): 3.218451
• Log P: 3.218451
• Molar Refractivity: 86.7343 cm^3
• Polarizability: 33.17787 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.14
• LOG S: -4.12
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 6