N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase ID: 506389
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c2c(C(=O)N[C@H]3[C@H](O)CNCC3)cccc2)n(ccn1)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1c1nccn1C
• InChI: InChI=1S/C16H20N4O2/c1-20-9-8-18-15(20)11-4-2-3-5-12(11)16(22)19-13-6-7-17-10-14(13)21/h2-5,8-9,13-14,17,21H,6-7,10H2,1H3,(H,19,22)/t13-,14-/m1/s1
• InChIKey: YSHGPPSUNWDCKA-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-(1-methylimidazol-2-yl)benzamide
• Synonyms: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-(1-methyl-1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5189435
• LogD (pH = 7.4): -1.8708292
• Log P: 0.13100198
• Molar Refractivity: 94.2397 cm^3
• Polarizability: 32.62942 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.3
• LOG S: -1.59
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3