3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase ID: 655369
• Molecular Formular: C25H37N5O
• Molecular Mass: 423.59418
• Monoisotopic Mass: 423.29981083
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C25H37N5O/c1-3-24-26-20(2)23(27-24)19-28-13-11-21(12-14-28)9-10-25(31)30-17-15-29(16-18-30)22-7-5-4-6-8-22/h4-8,21H,3,9-19H2,1-2H3,(H,26,27)
• InChIKey: VYROOMWPOJHMTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• Synonyms: 1-(3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}propanoyl)-4-phenylpiperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463446
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5303895
• LogD (pH = 7.4): 1.632725
• Log P: 2.7560744
• Molar Refractivity: 126.8143 cm^3
• Polarizability: 48.468018 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -5.13
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 6