N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 358118
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: N1(c2c(CNC(=O)c3c(c4ncc[nH]4)cccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C21H23N5O2/c27-16-6-4-12-26(14-16)20-15(5-3-9-24-20)13-25-21(28)18-8-2-1-7-17(18)19-22-10-11-23-19/h1-3,5,7-11,16,27H,4,6,12-14H2,(H,22,23)(H,25,28)
• InChIKey: QDAGBIMBXBKKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353938
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6926858
• LogD (pH = 7.4): 1.896628
• Log P: 1.938627
• Molar Refractivity: 118.7908 cm^3
• Polarizability: 41.014755 Å^3
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.16
• LOG S: -3.4
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 5