1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase ID: 757823
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-18(2)21-23-11-13-26(21)19(3)22(27)25-16-14-24(15-17-25)12-7-10-20-8-5-4-6-9-20/h4-11,13,18-19H,12,14-17H2,1-3H3/b10-7+
• InChIKey: HTGOLXKSAOAFDO-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2E)-3-phenylprop-2-en-1-yl]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-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• Synonyms: 1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.385813
• LogD (pH = 7.4): 3.1368878
• Log P: 3.3137043
• Molar Refractivity: 110.727 cm^3
• Polarizability: 42.44905 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -4.32
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6