1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase ID: 608983
• Molecular Formular: C26H26N6OS
• Molecular Mass: 470.58924
• Monoisotopic Mass: 470.18888048
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)cc(c2scc(c2)C)c1
• Canonical SMILES: Cc1csc(c1)c1cc(cc(c1)n1cnnn1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H26N6OS/c1-20-14-25(34-18-20)22-15-23(17-24(16-22)32-19-27-28-29-32)26(33)31-12-10-30(11-13-31)9-5-8-21-6-3-2-4-7-21/h2-8,14-19H,9-13H2,1H3/b8-5+
• InChIKey: CWPODISQYXIKSP-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC Traditional name: 1-[3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• Synonyms: 1-[3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.486526
• LogD (pH = 7.4): 4.387499
• Log P: 4.4279656
• Molar Refractivity: 139.9133 cm^3
• Polarizability: 52.979233 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.99
• LOG S: -5.73
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6