4-{2-[1-(2,5-dimethylbenzoyl)piperidin-2-yl]ethyl}morpholine

• ChemBase ID: 421582
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCCCC1CCN1CCOCC1)C
• InChI: InChI=1S/C20H30N2O2/c1-16-6-7-17(2)19(15-16)20(23)22-9-4-3-5-18(22)8-10-21-11-13-24-14-12-21/h6-7,15,18H,3-5,8-14H2,1-2H3
• InChIKey: DGMLAOMOUPCIDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(2,5-dimethylbenzoyl)piperidin-2-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[1-(2,5-dimethylbenzoyl)piperidin-2-yl]ethyl}morpholine
• Synonyms: 4-{2-[1-(2,5-dimethylbenzoyl)-2-piperidinyl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4610441
• LogD (pH = 7.4): 2.891287
• Log P: 3.0683181
• Molar Refractivity: 98.7834 cm^3
• Polarizability: 37.707886 Å^3
• Polar Surface Area: 32.78 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: 2.06
• LOG S: -3.37
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4