2-[4-benzyl-3-(2-hydroxyethyl)piperazine-1-carbonyl]-5-chlorophenol

• ChemBase ID: 552484
• Molecular Formular: C20H23ClN2O3
• Molecular Mass: 374.86122
• Monoisotopic Mass: 374.13972029
• SMILES: C(=O)(c1c(cc(cc1)Cl)O)N1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)C(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C20H23ClN2O3/c21-16-6-7-18(19(25)12-16)20(26)23-10-9-22(17(14-23)8-11-24)13-15-4-2-1-3-5-15/h1-7,12,17,24-25H,8-11,13-14H2
• InChIKey: RVBGNJGVSUAYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-benzyl-3-(2-hydroxyethyl)piperazine-1-carbonyl]-5-chlorophenol
• IUPAC Traditional name: 2-[4-benzyl-3-(2-hydroxyethyl)piperazine-1-carbonyl]-5-chlorophenol
• Synonyms: 2-{[4-benzyl-3-(2-hydroxyethyl)-1-piperazinyl]carbonyl}-5-chlorophenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6063757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7110661
• LogD (pH = 7.4): 2.7856128
• Log P: 2.7758017
• Molar Refractivity: 103.2061 cm^3
• Polarizability: 39.54625 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -3.45
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5