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

• ChemBase ID: 647041
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: c1(c(c(ccc1)C)O)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1cccc(c1O)C)NCCCc1cccnc1
• InChI: InChI=1S/C16H18N2O2/c1-12-5-2-8-14(15(12)19)16(20)18-10-4-7-13-6-3-9-17-11-13/h2-3,5-6,8-9,11,19H,4,7,10H2,1H3,(H,18,20)
• InChIKey: OIXIWNGVEZFXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.569367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0546255
• LogD (pH = 7.4): 3.1178575
• Log P: 3.1474488
• Molar Refractivity: 78.8669 cm^3
• Polarizability: 29.74802 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: 2.79
• LOG S: -1.68
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5