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

• ChemBase ID: 763452
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(C1CN(Cc2cc(O)ccc2)CCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H23NO3/c1-24-19-9-3-6-16(12-19)20(23)17-7-4-10-21(14-17)13-15-5-2-8-18(22)11-15/h2-3,5-6,8-9,11-12,17,22H,4,7,10,13-14H2,1H3
• InChIKey: LCPXLWGZOAAAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(3-hydroxybenzyl)-3-piperidinyl](3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.429008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2193291
• LogD (pH = 7.4): 2.9297583
• Log P: 3.2712634
• Molar Refractivity: 95.0898 cm^3
• Polarizability: 36.78462 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: 3.69
• LOG S: -2.97
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4