4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-4-yl)ethyl]benzamide

• ChemBase ID: 690368
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1ccc(cc1)CCC(O)(C)C)NCCc1ccncc1
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)NCCc1ccncc1
• InChI: InChI=1S/C19H24N2O2/c1-19(2,23)11-7-15-3-5-17(6-4-15)18(22)21-14-10-16-8-12-20-13-9-16/h3-6,8-9,12-13,23H,7,10-11,14H2,1-2H3,(H,21,22)
• InChIKey: OHNNFRNWXXUOHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-4-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxy-3-methylbutyl)-N-[2-(pyridin-4-yl)ethyl]benzamide
• Synonyms: 4-(3-hydroxy-3-methylbutyl)-N-[2-(4-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.979874
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3897607
• LogD (pH = 7.4): 2.5043197
• Log P: 2.5060558
• Molar Refractivity: 92.4727 cm^3
• Polarizability: 35.28643 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -1.66
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 7