4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine

• ChemBase ID: 372940
• Molecular Formular: C25H32N2O3
• Molecular Mass: 408.53318
• Monoisotopic Mass: 408.24129289
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(COc2ccc(CN3CCOCC3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C25H32N2O3/c1-20-4-8-23(9-5-20)25(28)27-12-2-3-22(18-27)19-30-24-10-6-21(7-11-24)17-26-13-15-29-16-14-26/h4-11,22H,2-3,12-19H2,1H3
• InChIKey: IVZBSPYUFJTRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• IUPAC Traditional name: 4-[(4-{[1-(4-methylbenzoyl)piperidin-3-yl]methoxy}phenyl)methyl]morpholine
• Synonyms: 4-(4-{[1-(4-methylbenzoyl)-3-piperidinyl]methoxy}benzyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4266217
• LogD (pH = 7.4): 3.5809858
• Log P: 3.6619246
• Molar Refractivity: 120.2916 cm^3
• Polarizability: 46.212 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.4
• LOG S: -3.77
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6