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

• ChemBase ID: 497232
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: c1(c(c(OC)ccc1)O)CN1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: COc1cccc(c1O)CN1CCC(CC1)(CO)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H26ClNO3/c1-26-19-4-2-3-17(20(19)25)14-23-11-9-21(15-24,10-12-23)13-16-5-7-18(22)8-6-16/h2-8,24-25H,9-15H2,1H3
• InChIKey: VHRSSVLNTDLDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 8.405164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55041707
• LogD (pH = 7.4): 2.070077
• Log P: 2.9762766
• Molar Refractivity: 105.486 cm^3
• Polarizability: 40.972836 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 3.48
• LOG S: -3.27