(2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one

• ChemBase ID: 443592
• Molecular Formular: C26H35N5O2
• Molecular Mass: 449.5884
• Monoisotopic Mass: 449.27907539
• SMILES: N1(C(=O)/C=C/c2cn(nc2)C)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C26H35N5O2/c1-28-19-24(18-27-28)10-12-26(33)31-13-5-8-23(21-31)9-11-25(32)30-16-14-29(15-17-30)20-22-6-3-2-4-7-22/h2-4,6-7,10,12,18-19,23H,5,8-9,11,13-17,20-21H2,1H3/b12-10+
• InChIKey: HJRCZXCKCCVNRX-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methyl-1H-pyrazol-4-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
• Synonyms: 1-benzyl-4-(3-{1-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-3-piperidinyl}propanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5877035
• LogD (pH = 7.4): 2.0216253
• Log P: 2.2005925
• Molar Refractivity: 143.3382 cm^3
• Polarizability: 50.27262 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.97
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 7