4-hydroxy-2-methyl-N-[3-(pyridin-2-yl)propyl]benzamide

• ChemBase ID: 640925
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(C(=O)NCCCc2ncccc2)c(cc(cc1)O)C
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C16H18N2O2/c1-12-11-14(19)7-8-15(12)16(20)18-10-4-6-13-5-2-3-9-17-13/h2-3,5,7-9,11,19H,4,6,10H2,1H3,(H,18,20)
• InChIKey: JVIUTRMKFLMNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-N-[3-(pyridin-2-yl)propyl]benzamide
• IUPAC Traditional name: 4-hydroxy-2-methyl-N-[3-(pyridin-2-yl)propyl]benzamide
• Synonyms: 4-hydroxy-2-methyl-N-(3-pyridin-2-ylpropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.600338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3236432
• LogD (pH = 7.4): 2.3443496
• Log P: 2.3713648
• Molar Refractivity: 78.4431 cm^3
• Polarizability: 29.745968 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -1.08
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5