4-{2-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl}morpholine

• ChemBase ID: 327581
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(N1C(CCN2CCOCC2)CCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C18H28N4O2/c1-2-17-19-13-15(14-20-17)18(23)22-7-4-3-5-16(22)6-8-21-9-11-24-12-10-21/h13-14,16H,2-12H2,1H3
• InChIKey: MSKDTEAGJIHDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.46163616
• LogD (pH = 7.4): 0.9318068
• Log P: 1.0898936
• Molar Refractivity: 94.6166 cm^3
• Polarizability: 36.008373 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.05
• LOG S: -2.89
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5