3-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide

• ChemBase ID: 607817
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C(=O)(NC1CCN(c2nccnc2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H28N4O2/c1-21(2,27)9-6-16-4-3-5-17(14-16)20(26)24-18-7-12-25(13-8-18)19-15-22-10-11-23-19/h3-5,10-11,14-15,18,27H,6-9,12-13H2,1-2H3,(H,24,26)
• InChIKey: TZSZWYHWQQUWJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[1-(pyrazin-2-yl)piperidin-4-yl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[1-(2-pyrazinyl)-4-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.94658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7875195
• LogD (pH = 7.4): 1.7876315
• Log P: 1.787633
• Molar Refractivity: 107.2113 cm^3
• Polarizability: 40.330524 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.76
• LOG S: -3.39
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6