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

• ChemBase ID: 842414
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCCCc2ccccc2)cccn1
• Canonical SMILES: O=C(CCCCc1ccccc1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H30N4O2/c1-19(28)26-14-16-27(17-15-26)23-21(11-7-13-24-23)18-25-22(29)12-6-5-10-20-8-3-2-4-9-20/h2-4,7-9,11,13H,5-6,10,12,14-18H2,1H3,(H,25,29)
• InChIKey: IAUQAHXBCYKORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.964963
• LogD (pH = 7.4): 2.6217315
• Log P: 2.6447496
• Molar Refractivity: 115.4066 cm^3
• Polarizability: 43.869766 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -4.33
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8