4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol

• ChemBase ID: 450016
• Molecular Formular: C22H28ClNO2
• Molecular Mass: 373.91622
• Monoisotopic Mass: 373.18085682
• SMILES: c1(c(cc(cc1C)CN1CCC(Cc2c(Cl)cccc2)(CC1)CO)C)O
• Canonical SMILES: OCC1(CCN(CC1)Cc1cc(C)c(c(c1)C)O)Cc1ccccc1Cl
• InChI: InChI=1S/C22H28ClNO2/c1-16-11-18(12-17(2)21(16)26)14-24-9-7-22(15-25,8-10-24)13-19-5-3-4-6-20(19)23/h3-6,11-12,25-26H,7-10,13-15H2,1-2H3
• InChIKey: YOXWNJMRIZELNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• IUPAC Traditional name: 4-({4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}methyl)-2,6-dimethylphenol
• Synonyms: 4-{[4-(2-chlorobenzyl)-4-(hydroxymethyl)-1-piperidinyl]methyl}-2,6-dimethylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.230538
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8551208
• LogD (pH = 7.4): 3.5091176
• Log P: 4.738687
• Molar Refractivity: 109.1052 cm^3
• Polarizability: 41.98927 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.58
• LOG S: -4.68
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5