2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine

• ChemBase ID: 486924
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O/c1-2-3-18-20-10-14(11-21-18)12-22-8-9-23-17(13-22)15-4-6-16(19)7-5-15/h4-7,10-11,17H,2-3,8-9,12-13H2,1H3
• InChIKey: MPXRCXLGYHAWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[(2-propylpyrimidin-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8422291
• LogD (pH = 7.4): 3.5879676
• Log P: 3.6140606
• Molar Refractivity: 93.2794 cm^3
• Polarizability: 36.12962 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -2.8
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5