1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase ID: 595776
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: N1(C(=O)C(C)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C18H27NO2/c1-14(2)18(20)19-11-5-7-16(13-19)10-9-15-6-4-8-17(12-15)21-3/h4,6,8,12,14,16H,5,7,9-11,13H2,1-3H3
• InChIKey: ICKZBCNHRGNWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC Traditional name: 1-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-methylpropan-1-one
• Synonyms: 1-isobutyryl-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• Log P: 3.741195
• Molar Refractivity: 85.8345 cm^3
• Polarizability: 33.509403 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7411945
• LogD (pH = 7.4): 3.741195

供应商提供(Chembridge)

• Log P: 3.2
• LOG S: -3.64
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0