2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

• ChemBase ID: 662967
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)NC[C@H]2[C@H](O)CNCC2)cc(n2cccc2)ccc1O
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C17H21N3O3/c21-15-4-3-13(20-7-1-2-8-20)9-14(15)17(23)19-10-12-5-6-18-11-16(12)22/h1-4,7-9,12,16,18,21-22H,5-6,10-11H2,(H,19,23)/t12-,16+/m0/s1
• InChIKey: MYDLHGKCQAQACN-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide
• IUPAC Traditional name: 2-hydroxy-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-5-(pyrrol-1-yl)benzamide
• Synonyms: 2-hydroxy-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-5-(1H-pyrrol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0431795
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.7266914
• LogD (pH = 7.4): -0.5453939
• Log P: 0.71973795
• Molar Refractivity: 98.0035 cm^3
• Polarizability: 34.21106 Å^3
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.27
• LOG S: -2.0
• Polar Surface Area: 86.52 Å^2
• Rotatable Bonds: 4