3-(2,4-dimethoxybenzoyl)-1-[(4-methylphenyl)methyl]piperidine

• ChemBase ID: 664113
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c1(C(=O)C2CN(Cc3ccc(cc3)C)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27NO3/c1-16-6-8-17(9-7-16)14-23-12-4-5-18(15-23)22(24)20-11-10-19(25-2)13-21(20)26-3/h6-11,13,18H,4-5,12,14-15H2,1-3H3
• InChIKey: CSSUDQVRRYNMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[(4-methylphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[(4-methylphenyl)methyl]piperidine
• Synonyms: (2,4-dimethoxyphenyl)[1-(4-methylbenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.2086
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5770718
• LogD (pH = 7.4): 3.3463032
• Log P: 4.0959787
• Molar Refractivity: 104.6133 cm^3
• Polarizability: 40.468983 Å^3
• Polar Surface Area: 38.77 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 4.88
• LOG S: -3.3
• Polar Surface Area: 38.77 Å^2