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

• ChemBase ID: 509774
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: C(=O)(NCC(c1cnccc1)O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC(c1cccnc1)O
• InChI: InChI=1S/C19H24N2O3/c1-19(2,24)9-8-14-5-3-6-15(11-14)18(23)21-13-17(22)16-7-4-10-20-12-16/h3-7,10-12,17,22,24H,8-9,13H2,1-2H3,(H,21,23)
• InChIKey: KWPAYUXUNTZMLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80941
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5306425
• LogD (pH = 7.4): 1.5862896
• Log P: 1.5870597
• Molar Refractivity: 93.6802 cm^3
• Polarizability: 35.90144 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.9
• LOG S: -1.06
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 7