1-[(2,4-dimethylphenyl)methyl]-3-(2-methoxyethyl)piperidine

• ChemBase ID: 745147
• Molecular Formular: C17H27NO
• Molecular Mass: 261.40238
• Monoisotopic Mass: 261.20926449
• SMILES: N1(Cc2c(cc(cc2)C)C)CC(CCC1)CCOC
• Canonical SMILES: COCCC1CCCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C17H27NO/c1-14-6-7-17(15(2)11-14)13-18-9-4-5-16(12-18)8-10-19-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3
• InChIKey: BPPWQYLDJWBAJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethylphenyl)methyl]-3-(2-methoxyethyl)piperidine
• IUPAC Traditional name: 1-[(2,4-dimethylphenyl)methyl]-3-(2-methoxyethyl)piperidine
• Synonyms: 1-(2,4-dimethylbenzyl)-3-(2-methoxyethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3805627
• LogD (pH = 7.4): 1.5027181
• Log P: 3.8078408
• Molar Refractivity: 82.5776 cm^3
• Polarizability: 31.95503 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.5
• LOG S: -3.09
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5