2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol

• ChemBase ID: 712304
• Molecular Formular: C21H26ClFN2O3
• Molecular Mass: 408.8941432
• Monoisotopic Mass: 408.1615986
• SMILES: N1(C(CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cc(Cl)c(c(c1)OC)O
• InChI: InChI=1S/C21H26ClFN2O3/c1-28-20-11-16(10-19(22)21(20)27)12-24-7-8-25(18(14-24)6-9-26)13-15-2-4-17(23)5-3-15/h2-5,10-11,18,26-27H,6-9,12-14H2,1H3
• InChIKey: GMVOZDVFWRWNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• IUPAC Traditional name: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)-6-methoxyphenol
• Synonyms: 2-chloro-4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.536603
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1375408
• LogD (pH = 7.4): 2.767561
• Log P: 2.9368236
• Molar Refractivity: 109.5566 cm^3
• Polarizability: 42.28226 Å^3
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -1.7
• Polar Surface Area: 56.17 Å^2
• Rotatable Bonds: 6