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

• ChemBase ID: 733387
• Molecular Formular: C26H33N3O2S
• Molecular Mass: 451.62412
• Monoisotopic Mass: 451.22934831
• SMILES: N1(C(=O)/C=C/c2sccc2)CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C26H33N3O2S/c30-25(28-17-15-27(16-18-28)20-22-6-2-1-3-7-22)12-10-23-8-4-14-29(21-23)26(31)13-11-24-9-5-19-32-24/h1-3,5-7,9,11,13,19,23H,4,8,10,12,14-18,20-21H2/b13-11+
• InChIKey: LJVUMWFSWGRVKN-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0727942
• LogD (pH = 7.4): 3.5066476
• Log P: 3.6856139
• Molar Refractivity: 131.3247 cm^3
• Polarizability: 50.354977 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.83
• LOG S: -4.45
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7