2-(2-phenylethyl)-4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}morpholine

• ChemBase ID: 705308
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n1(nccc1)c1c(CN2CC(OCC2)CCc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)CCC1OCCN(C1)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C22H25N3O/c1-2-7-19(8-3-1)11-12-21-18-24(15-16-26-21)17-20-9-4-5-10-22(20)25-14-6-13-23-25/h1-10,13-14,21H,11-12,15-18H2
• InChIKey: WIFMYZHFSDQBMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-4-{[2-(1H-pyrazol-1-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-(2-phenylethyl)-4-{[2-(pyrazol-1-yl)phenyl]methyl}morpholine
• Synonyms: 2-(2-phenylethyl)-4-[2-(1H-pyrazol-1-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3290656
• LogD (pH = 7.4): 3.9574656
• Log P: 4.299431
• Molar Refractivity: 105.6757 cm^3
• Polarizability: 41.35302 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.64
• LOG S: -3.83
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6