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

• ChemBase ID: 816576
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1cccnc1
• InChI: InChI=1S/C19H24N2O2/c1-19(2,23)10-8-15-5-3-7-17(13-15)18(22)21-12-9-16-6-4-11-20-14-16/h3-7,11,13-14,23H,8-10,12H2,1-2H3,(H,21,22)
• InChIKey: JPQHBFJVFQVIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4151642
• LogD (pH = 7.4): 2.5047503
• Log P: 2.5060558
• Molar Refractivity: 92.4727 cm^3
• Polarizability: 35.28663 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