4-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine

• ChemBase ID: 704768
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(C2CN(C(=O)c3cc(N4CCOCC4)ccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-2-23-10-8-22-20(23)18-6-4-9-25(16-18)21(26)17-5-3-7-19(15-17)24-11-13-27-14-12-24/h3,5,7-8,10,15,18H,2,4,6,9,11-14,16H2,1H3
• InChIKey: XXOOJRWHKILBQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine
• IUPAC Traditional name: 4-{3-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]phenyl}morpholine
• Synonyms: 4-(3-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.502649
• LogD (pH = 7.4): 2.1424186
• Log P: 2.17147
• Molar Refractivity: 107.1159 cm^3
• Polarizability: 40.119892 Å^3
• Polar Surface Area: 50.6 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: 0.4
• LOG S: -2.23
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4