N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide

• ChemBase ID: 488753
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(NCc1ncc(nc1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C19H24N4O/c1-14-10-22-18(12-21-14)13-23-19(24)17-6-4-15(5-7-17)9-16-3-2-8-20-11-16/h4-7,10,12,16,20H,2-3,8-9,11,13H2,1H3,(H,23,24)
• InChIKey: XDGGFTMACQJASH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-ylmethyl)benzamide
• Synonyms: N-[(5-methyl-2-pyrazinyl)methyl]-4-(3-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.984778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0498252
• LogD (pH = 7.4): -1.484619
• Log P: 1.1771199
• Molar Refractivity: 94.3462 cm^3
• Polarizability: 36.333984 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.6
• LOG S: -2.93
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5