2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylphenol

• ChemBase ID: 831923
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C22H25NO5/c1-14-6-4-8-17(20(14)24)22(26)23-11-5-7-16(13-23)21(25)15-9-10-18(27-2)19(12-15)28-3/h4,6,8-10,12,16,24H,5,7,11,13H2,1-3H3
• InChIKey: QHBAFGOETOHYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylphenol
• IUPAC Traditional name: 2-[3-(3,4-dimethoxybenzoyl)piperidine-1-carbonyl]-6-methylphenol
• Synonyms: (3,4-dimethoxyphenyl)[1-(2-hydroxy-3-methylbenzoyl)piperidin-3-yl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.551316
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7986257
• LogD (pH = 7.4): 3.7695968
• Log P: 3.7990088
• Molar Refractivity: 106.9233 cm^3
• Polarizability: 40.548534 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: 2.98
• LOG S: -3.96
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5