1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase ID: 325578
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2cc(C(=O)C)ccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H26N2O2/c1-16-14-23(20-9-4-5-10-21(20)25-3)12-11-22(16)15-18-7-6-8-19(13-18)17(2)24/h4-10,13,16H,11-12,14-15H2,1-3H3
• InChIKey: WKSKKROZBSMPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenyl)ethanone
• Synonyms: 1-(3-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060509
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.076197
• LogD (pH = 7.4): 3.3551643
• Log P: 3.4694335
• Molar Refractivity: 102.4341 cm^3
• Polarizability: 39.173878 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -3.44
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5