2-[1-methyl-4-({4-[methyl(phenyl)amino]phenyl}methyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 765102
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(CN(Cc2ccc(N(c3ccccc3)C)cc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(cc1)N(c1ccccc1)C
• InChI: InChI=1S/C21H29N3O/c1-22-13-14-24(17-21(22)12-15-25)16-18-8-10-20(11-9-18)23(2)19-6-4-3-5-7-19/h3-11,21,25H,12-17H2,1-2H3
• InChIKey: IVACGURDWMTGAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-4-({4-[methyl(phenyl)amino]phenyl}methyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-methyl-4-({4-[methyl(phenyl)amino]phenyl}methyl)piperazin-2-yl]ethanol
• Synonyms: 2-(1-methyl-4-{4-[methyl(phenyl)amino]benzyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07478126
• LogD (pH = 7.4): 1.6649292
• Log P: 2.8549888
• Molar Refractivity: 104.8616 cm^3
• Polarizability: 40.61501 Å^3
• Polar Surface Area: 29.95 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: 4.02
• LOG S: -1.9
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6