1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 498191
• Molecular Formular: C16H23NO
• Molecular Mass: 245.35992
• Monoisotopic Mass: 245.17796436
• SMILES: N1(C(=O)C)CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C16H23NO/c1-13-6-3-4-8-16(13)10-9-15-7-5-11-17(12-15)14(2)18/h3-4,6,8,15H,5,7,9-12H2,1-2H3
• InChIKey: NHJOEXXVEIRVCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 1-acetyl-3-[2-(2-methylphenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1687653
• LogD (pH = 7.4): 3.1687655
• Log P: 3.1687655
• Molar Refractivity: 75.2111 cm^3
• Polarizability: 29.084425 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.9
• LOG S: -2.89
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3