4-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase ID: 703857
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-23(2,27)12-11-19-9-6-10-21(17-19)22(26)25-15-13-24(14-16-25)18-20-7-4-3-5-8-20/h3-10,17,27H,11-16,18H2,1-2H3
• InChIKey: SCFMEDFJODWBKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC Traditional name: 4-[3-(4-benzylpiperazine-1-carbonyl)phenyl]-2-methylbutan-2-ol
• Synonyms: 4-{3-[(4-benzyl-1-piperazinyl)carbonyl]phenyl}-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0322716
• LogD (pH = 7.4): 3.370634
• Log P: 3.5058627
• Molar Refractivity: 110.8214 cm^3
• Polarizability: 42.52054 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.79
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6