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

• ChemBase ID: 426567
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: C(=O)(c1c(c(O)ccc1)C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C20H23NO4/c1-14-16(6-5-7-17(14)22)20(23)21-12-10-15(11-13-21)25-19-9-4-3-8-18(19)24-2/h3-9,15,22H,10-13H2,1-2H3
• InChIKey: HGYNQYJNHSZJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-methylphenol
• IUPAC Traditional name: 3-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]-2-methylphenol
• Synonyms: 3-{[4-(2-methoxyphenoxy)piperidin-1-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.277425
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.975562
• LogD (pH = 7.4): 2.9699476
• Log P: 2.9756343
• Molar Refractivity: 96.3993 cm^3
• Polarizability: 36.802177 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -3.3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4