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

• ChemBase ID: 668485
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: N1(Cc2cnc(nc2)CCC)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1ncc(cn1)CN1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C20H27N3O2/c1-3-4-20-21-12-17(13-22-20)14-23-9-10-25-19(15-23)11-16-5-7-18(24-2)8-6-16/h5-8,12-13,19H,3-4,9-11,14-15H2,1-2H3
• InChIKey: CQZBPBXXPKTHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4-[(2-propylpyrimidin-5-yl)methyl]morpholine
• Synonyms: 2-(4-methoxybenzyl)-4-[(2-propyl-5-pyrimidinyl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2511296
• LogD (pH = 7.4): 3.0937145
• Log P: 3.128088
• Molar Refractivity: 99.6928 cm^3
• Polarizability: 38.55602 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -2.92
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4