4-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethyl}morpholine

• ChemBase ID: 856410
• Molecular Formular: C18H32N4O
• Molecular Mass: 320.47288
• Monoisotopic Mass: 320.25761166
• SMILES: c1(C2CN(CCN3CCOCC3)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)CCN1CCOCC1
• InChI: InChI=1S/C18H32N4O/c1-2-3-8-22-9-6-19-18(22)17-5-4-7-21(16-17)11-10-20-12-14-23-15-13-20/h6,9,17H,2-5,7-8,10-16H2,1H3
• InChIKey: OTRAJRIUWIERQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]ethyl}morpholine
• IUPAC Traditional name: 4-{2-[3-(1-butylimidazol-2-yl)piperidin-1-yl]ethyl}morpholine
• Synonyms: 4-{2-[3-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• Log P: 1.9680929
• Molar Refractivity: 94.8897 cm^3
• Polarizability: 36.895058 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6164294
• LogD (pH = 7.4): 0.42931235

供应商提供(Chembridge)

• Log P: 1.87
• LOG S: -2.13
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 0