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

• ChemBase ID: 502669
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: N1(C(=O)Cc2cc(O)ccc2)CC(CCC1)CCCOC
• Canonical SMILES: COCCCC1CCCN(C1)C(=O)Cc1cccc(c1)O
• InChI: InChI=1S/C17H25NO3/c1-21-10-4-7-14-6-3-9-18(13-14)17(20)12-15-5-2-8-16(19)11-15/h2,5,8,11,14,19H,3-4,6-7,9-10,12-13H2,1H3
• InChIKey: CWPGUHHLPJSQNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2587125
• LogD (pH = 7.4): 2.2548254
• Log P: 2.2587624
• Molar Refractivity: 83.4576 cm^3
• Polarizability: 32.357666 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