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

• ChemBase ID: 692079
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: N1(C(CN(Cc2c(ccc(c2)Cl)O)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O2/c1-14(2)5-7-21-9-8-20(13-17(21)6-10-22)12-15-11-16(19)3-4-18(15)23/h3-5,11,17,22-23H,6-10,12-13H2,1-2H3
• InChIKey: YWPFBKOHXDTLDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.669287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16516158
• LogD (pH = 7.4): 1.8452947
• Log P: 2.130896
• Molar Refractivity: 97.3826 cm^3
• Polarizability: 37.584938 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.08
• LOG S: -1.89
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6