N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 562868
• Molecular Formular: C18H22N4O2S
• Molecular Mass: 358.45788
• Monoisotopic Mass: 358.14634696
• SMILES: c1(sc(cc1)C)C(=O)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNC(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H22N4O2S/c1-13-5-6-16(25-13)18(24)20-12-15-4-3-7-19-17(15)22-10-8-21(9-11-22)14(2)23/h3-7H,8-12H2,1-2H3,(H,20,24)
• InChIKey: HFLLRYGUOPNASP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8896203
• Molar Refractivity: 99.4984 cm^3
• Polarizability: 36.828533 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.497066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2098851
• LogD (pH = 7.4): 1.8666062

供应商提供(Chembridge)

• Log P: 0.2
• LOG S: -3.85
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1