3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}-4-methoxyphenol

• ChemBase ID: 487553
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: c1(CN2CCC(Oc3c(Cl)cccc3)CC2)c(ccc(c1)O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCC(CC1)Oc1ccccc1Cl)O
• InChI: InChI=1S/C19H22ClNO3/c1-23-18-7-6-15(22)12-14(18)13-21-10-8-16(9-11-21)24-19-5-3-2-4-17(19)20/h2-7,12,16,22H,8-11,13H2,1H3
• InChIKey: OSVCQTROHROCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}-4-methoxyphenol
• IUPAC Traditional name: 3-{[4-(2-chlorophenoxy)piperidin-1-yl]methyl}-4-methoxyphenol
• Synonyms: 3-{[4-(2-chlorophenoxy)-1-piperidinyl]methyl}-4-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.833802
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.845527
• LogD (pH = 7.4): 3.4224832
• Log P: 3.709662
• Molar Refractivity: 95.8338 cm^3
• Polarizability: 37.447258 Å^3
• Polar Surface Area: 41.93 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: 3.58
• LOG S: -3.21
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 5