2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 366589
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: C(=O)(C1CN(Cc2c(O)cccc2)CCC1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(=O)C1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C24H25NO3/c1-28-22-11-10-17-13-19(9-8-18(17)14-22)24(27)21-6-4-12-25(16-21)15-20-5-2-3-7-23(20)26/h2-3,5,7-11,13-14,21,26H,4,6,12,15-16H2,1H3
• InChIKey: XYFUMCMZKMWQMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 2-{[3-(6-methoxynaphthalene-2-carbonyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxybenzyl)-3-piperidinyl](6-methoxy-2-naphthyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.237578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2880148
• LogD (pH = 7.4): 2.887621
• Log P: 3.5985477
• Molar Refractivity: 111.54 cm^3
• Polarizability: 44.33413 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: 4.74
• LOG S: -4.14
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4