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

• ChemBase ID: 694860
• Molecular Formular: C21H26ClNO3
• Molecular Mass: 375.88904
• Monoisotopic Mass: 375.16012138
• SMILES: c1(CN2CCC(Cc3c(Cl)cccc3)(CC2)CO)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)(CO)Cc1ccccc1Cl)O
• InChI: InChI=1S/C21H26ClNO3/c1-26-18-6-7-20(25)17(12-18)14-23-10-8-21(15-24,9-11-23)13-16-4-2-3-5-19(16)22/h2-7,12,24-25H,8-11,13-15H2,1H3
• InChIKey: MZNDREHFGMDDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.573093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5735066
• LogD (pH = 7.4): 2.131378
• Log P: 3.1230347
• Molar Refractivity: 105.486 cm^3
• Polarizability: 40.973656 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.73
• LOG S: -3.02
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 5