5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol

• ChemBase ID: 700479
• Molecular Formular: C20H31ClN2O3
• Molecular Mass: 382.92474
• Monoisotopic Mass: 382.20232054
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)O)Cl)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(OC)c(cc1Cl)O
• InChI: InChI=1S/C20H31ClN2O3/c1-26-20-11-15(18(21)12-19(20)25)13-22-8-9-23(17(14-22)7-10-24)16-5-3-2-4-6-16/h11-12,16-17,24-25H,2-10,13-14H2,1H3
• InChIKey: GDEMTWPLPJSOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• IUPAC Traditional name: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenol
• Synonyms: 5-chloro-4-{[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.888175
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18631986
• LogD (pH = 7.4): 1.2446364
• Log P: 2.4317298
• Molar Refractivity: 105.7418 cm^3
• Polarizability: 41.473392 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.05
• LOG S: -1.97
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 5