3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 320101
• Molecular Formular: C22H27ClN2O2
• Molecular Mass: 386.91498
• Monoisotopic Mass: 386.17610579
• SMILES: C(=O)(N1CCN(CC1)C(C)C)CC(c1c(Cl)cccc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H27ClN2O2/c1-16(2)24-10-12-25(13-11-24)22(27)15-20(17-6-5-7-18(26)14-17)19-8-3-4-9-21(19)23/h3-9,14,16,20,26H,10-13,15H2,1-2H3
• InChIKey: MBIAXUSUQRVQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-[4-(propan-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-1-(4-isopropylpiperazin-1-yl)propan-1-one
• Synonyms: 3-[1-(2-chlorophenyl)-3-(4-isopropyl-1-piperazinyl)-3-oxopropyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.444989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9401021
• LogD (pH = 7.4): 3.6145463
• Log P: 3.8866282
• Molar Refractivity: 110.229 cm^3
• Polarizability: 42.80814 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -4.26
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4