2-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-ethoxyphenol

• ChemBase ID: 393700
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: N1(c2cc(Cl)ccc2)CCN(C2CN(Cc3c(c(OCC)ccc3)O)CCC2)CC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C24H32ClN3O2/c1-2-30-23-10-3-6-19(24(23)29)17-26-11-5-9-22(18-26)28-14-12-27(13-15-28)21-8-4-7-20(25)16-21/h3-4,6-8,10,16,22,29H,2,5,9,11-15,17-18H2,1H3
• InChIKey: JDFXORKCCZHUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• IUPAC Traditional name: 2-({3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl}methyl)-6-ethoxyphenol
• Synonyms: 2-({3-[4-(3-chlorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-6-ethoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.438341
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2195277
• LogD (pH = 7.4): 2.783626
• Log P: 3.721327
• Molar Refractivity: 124.3771 cm^3
• Polarizability: 47.897877 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -4.32
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 4