3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one

• ChemBase ID: 570904
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(ncc1)CC)CCC(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-21-23-10-12-25(21)11-9-22(27)26-15-13-24(14-16-26)20-8-7-18-5-3-4-6-19(18)17-20/h3-6,10,12,20H,2,7-9,11,13-17H2,1H3
• InChIKey: RXXBRAABMSBVBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]propan-1-one
• Synonyms: 1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6194094
• LogD (pH = 7.4): 1.9108166
• Log P: 2.661936
• Molar Refractivity: 108.3752 cm^3
• Polarizability: 41.723858 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -4.16
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5