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

• ChemBase ID: 503772
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OC)O)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C21H25NO4/c1-25-18-7-3-5-16(12-18)21(24)17-6-4-10-22(14-17)13-15-8-9-20(26-2)19(23)11-15/h3,5,7-9,11-12,17,23H,4,6,10,13-14H2,1-2H3
• InChIKey: SZLNMGZIWFEMNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-methoxy-5-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(3-hydroxy-4-methoxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.854097
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3676205
• LogD (pH = 7.4): 2.967536
• Log P: 3.278992
• Molar Refractivity: 101.553 cm^3
• Polarizability: 39.298935 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -2.77
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4