2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 505301
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: c1(C(=O)C2CN(Cc3c(O)cccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C22H27NO3/c1-15-11-19(12-16(2)22(15)26-3)21(25)18-8-6-10-23(14-18)13-17-7-4-5-9-20(17)24/h4-5,7,9,11-12,18,24H,6,8,10,13-14H2,1-3H3
• InChIKey: CRUJRDAYYBTVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.224849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3566322
• LogD (pH = 7.4): 2.9764783
• Log P: 3.6662836
• Molar Refractivity: 105.1722 cm^3
• Polarizability: 40.317432 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -4.01
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4