1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 596096
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(CC1)CCN1CCOCC1)C
• Canonical SMILES: CC(n1ccnc1C(C)C)C(=O)N1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H33N5O2/c1-16(2)18-20-4-5-24(18)17(3)19(25)23-10-8-21(9-11-23)6-7-22-12-14-26-15-13-22/h4-5,16-17H,6-15H2,1-3H3
• InChIKey: YCDAGJNRTSEHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-1-{4-[2-(morpholin-4-yl)ethyl]piperazin-1-yl}propan-1-one
• Synonyms: 4-(2-{4-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1078386
• LogD (pH = 7.4): 0.32655033
• Log P: 0.7794594
• Molar Refractivity: 102.8894 cm^3
• Polarizability: 40.02863 Å^3
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.4
• LOG S: -2.19
• Polar Surface Area: 53.84 Å^2
• Rotatable Bonds: 6