2-chloro-5-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 489604
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: c1(C(=O)NC(Cc2nccnc2)C)cc(N2CCCCC2)ccc1Cl
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1cc(ccc1Cl)N1CCCCC1
• InChI: InChI=1S/C19H23ClN4O/c1-14(11-15-13-21-7-8-22-15)23-19(25)17-12-16(5-6-18(17)20)24-9-3-2-4-10-24/h5-8,12-14H,2-4,9-11H2,1H3,(H,23,25)
• InChIKey: KZKNLXCUBZPIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 2-chloro-5-(piperidin-1-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]benzamide
• Synonyms: 2-chloro-N-[1-methyl-2-(2-pyrazinyl)ethyl]-5-(1-piperidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Log P: 2.6342049
• Molar Refractivity: 100.3033 cm^3
• Polarizability: 37.98191 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.789539
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6249487
• LogD (pH = 7.4): 2.6340868

供应商提供(Chembridge)

• Log P: 2.47
• LOG S: -3.92
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1