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

• ChemBase ID: 421364
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c1(C(=O)C2CN(Cc3c(C)cccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C22H27NO3/c1-16-7-4-5-8-17(16)14-23-12-6-9-18(15-23)22(24)20-11-10-19(25-2)13-21(20)26-3/h4-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-3H3
• InChIKey: JPIZYHJTARMDOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208597
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3543662
• LogD (pH = 7.4): 3.1244485
• Log P: 4.0959787
• Molar Refractivity: 104.6133 cm^3
• Polarizability: 40.46925 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.83
• LOG S: -3.03
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4