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

• ChemBase ID: 342141
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C17H25NO3/c1-21-11-3-5-15-4-2-10-18(13-15)17(20)12-14-6-8-16(19)9-7-14/h6-9,15,19H,2-5,10-13H2,1H3
• InChIKey: QFNFOFMKJLNQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497339
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.258719
• LogD (pH = 7.4): 2.2553256
• Log P: 2.2587624
• Molar Refractivity: 83.4576 cm^3
• Polarizability: 32.35764 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: 1.89
• LOG S: -2.36
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6