3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one

• ChemBase ID: 843575
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)cc(sc1)C(=O)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C21H31N3O3S/c1-3-22-10-12-23(13-11-22)20(26)5-4-17-6-8-24(9-7-17)21(27)18-14-19(16(2)25)28-15-18/h14-15,17H,3-13H2,1-2H3
• InChIKey: DBSKAAJIINGGPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-4-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
• Synonyms: 1-[4-({4-[3-(4-ethyl-1-piperazinyl)-3-oxopropyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763559
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5351123
• LogD (pH = 7.4): 1.0249299
• Log P: 1.292385
• Molar Refractivity: 112.1948 cm^3
• Polarizability: 42.665714 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.33
• LOG S: -2.16
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 5