N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide

• ChemBase ID: 392820
• Molecular Formular: C28H35N3O3S
• Molecular Mass: 493.6608
• Monoisotopic Mass: 493.239913
• SMILES: c1(cc(c2cscc2)ccc1OCC(=O)NCCCOCC)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: CCOCCCNC(=O)COc1ccc(cc1CN1CCN(CC1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C28H35N3O3S/c1-2-33-17-6-12-29-28(32)21-34-27-10-9-23(24-11-18-35-22-24)19-25(27)20-30-13-15-31(16-14-30)26-7-4-3-5-8-26/h3-5,7-11,18-19,22H,2,6,12-17,20-21H2,1H3,(H,29,32)
• InChIKey: LLBIXPYRSZQTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• IUPAC Traditional name: N-(3-ethoxypropyl)-2-{2-[(4-phenylpiperazin-1-yl)methyl]-4-(thiophen-3-yl)phenoxy}acetamide
• Synonyms: N-(3-ethoxypropyl)-2-[2-[(4-phenyl-1-piperazinyl)methyl]-4-(3-thienyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.283574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0626044
• LogD (pH = 7.4): 3.7501254
• Log P: 4.1873875
• Molar Refractivity: 143.3155 cm^3
• Polarizability: 56.13426 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.63
• LOG S: -5.98
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 10