3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase ID: 578876
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)c1c(c(O)ccc1)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C22H25NO5/c1-14-17(7-4-8-18(14)24)22(26)23-11-5-6-16(13-23)21(25)15-9-10-19(27-2)20(12-15)28-3/h4,7-10,12,16,24H,5-6,11,13H2,1-3H3
• InChIKey: KERNTEOITIDYOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 3-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-2-methylphenol
• Synonyms: (3,4-dimethoxyphenyl)[1-(3-hydroxy-2-methylbenzoyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1489367
• LogD (pH = 7.4): 3.143321
• Log P: 3.149009
• Molar Refractivity: 106.9233 cm^3
• Polarizability: 40.54737 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -3.66
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5