4-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-phenylpropyl)morpholine

• ChemBase ID: 344861
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)CC(OCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H25N3O2/c27-23(20-10-5-9-19(16-20)22-24-12-13-25-22)26-14-15-28-21(17-26)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,12-13,16,21H,4,8,11,14-15,17H2,(H,24,25)
• InChIKey: KYDQDHIMKAKUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-phenylpropyl)morpholine
• IUPAC Traditional name: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-phenylpropyl)morpholine
• Synonyms: 4-[3-(1H-imidazol-2-yl)benzoyl]-2-(3-phenylpropyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.624102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2567697
• LogD (pH = 7.4): 3.892574
• Log P: 3.9210768
• Molar Refractivity: 120.3005 cm^3
• Polarizability: 42.61982 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.83
• LOG S: -4.35
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 6