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

• ChemBase ID: 495451
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C19H29ClN2O2/c20-16-6-7-19(24)15(12-16)13-21-9-10-22(18(14-21)8-11-23)17-4-2-1-3-5-17/h6-7,12,17-18,23-24H,1-5,8-11,13-14H2
• InChIKey: JYWQRGRLPJNWIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9975476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0614086
• LogD (pH = 7.4): 1.5418079
• Log P: 2.0846808
• Molar Refractivity: 99.2786 cm^3
• Polarizability: 38.939957 Å^3
• Polar Surface Area: 46.94 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: 4.23
• LOG S: -2.13
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5