N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 759648
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCCc2sccc2)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)C(=O)C)CCCc1cccs1
• InChI: InChI=1S/C20H26N4O2S/c1-16(25)23-10-12-24(13-11-23)20-17(5-3-9-21-20)15-22-19(26)8-2-6-18-7-4-14-27-18/h3-5,7,9,14H,2,6,8,10-13,15H2,1H3,(H,22,26)
• InChIKey: DSVBAEDZFJYHBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.386507
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4332756
• LogD (pH = 7.4): 2.0900443
• Log P: 2.1130621
• Molar Refractivity: 107.8495 cm^3
• Polarizability: 40.77255 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.11
• LOG S: -3.88
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7