4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide

• ChemBase ID: 534778
• Molecular Formular: C26H34N4O2
• Molecular Mass: 434.57376
• Monoisotopic Mass: 434.26817635
• SMILES: N1(C(=O)C)CCN(C2CCN(c3ccc(C(=O)NC(c4ccccc4)C)cc3)CC2)CC1
• Canonical SMILES: CC(c1ccccc1)NC(=O)c1ccc(cc1)N1CCC(CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H34N4O2/c1-20(22-6-4-3-5-7-22)27-26(32)23-8-10-24(11-9-23)29-14-12-25(13-15-29)30-18-16-28(17-19-30)21(2)31/h3-11,20,25H,12-19H2,1-2H3,(H,27,32)
• InChIKey: IDKCVCJOQSBNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• IUPAC Traditional name: 4-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-N-(1-phenylethyl)benzamide
• Synonyms: 4-[4-(4-acetyl-1-piperazinyl)-1-piperidinyl]-N-(1-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.772095
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2050406
• LogD (pH = 7.4): 1.9137951
• Log P: 2.3974743
• Molar Refractivity: 129.2655 cm^3
• Polarizability: 49.110153 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -4.58
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5