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

• ChemBase ID: 489381
• Molecular Formular: C21H22ClN3O
• Molecular Mass: 367.87188
• Monoisotopic Mass: 367.14514002
• SMILES: n1(nccc1)Cc1c(CN2CC(c3ccc(cc3)Cl)OCC2)cccc1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccccc1Cn1cccn1
• InChI: InChI=1S/C21H22ClN3O/c22-20-8-6-17(7-9-20)21-16-24(12-13-26-21)14-18-4-1-2-5-19(18)15-25-11-3-10-23-25/h1-11,21H,12-16H2
• InChIKey: OZZTZMPSAJKZQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4515147
• LogD (pH = 7.4): 3.988935
• Log P: 4.23676
• Molar Refractivity: 116.2788 cm^3
• Polarizability: 40.63442 Å^3
• Polar Surface Area: 30.29 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: 3.5
• LOG S: -3.86
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5