2-(4-chlorophenyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholine

• ChemBase ID: 360478
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: n1(nccc1)c1cc(CN2CC(c3ccc(cc3)Cl)OCC2)ccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H20ClN3O/c21-18-7-5-17(6-8-18)20-15-23(11-12-25-20)14-16-3-1-4-19(13-16)24-10-2-9-22-24/h1-10,13,20H,11-12,14-15H2
• InChIKey: PGHCKGOGLKUHRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-{[3-(pyrazol-1-yl)phenyl]methyl}morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[3-(1H-pyrazol-1-yl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4117665
• LogD (pH = 7.4): 3.9342356
• Log P: 4.1702456
• Molar Refractivity: 101.1245 cm^3
• Polarizability: 39.555164 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.91
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4