N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 616294
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(nc2c([nH]1)cccc2)C(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H18N4O2/c19-12-8-15-6-5-9(12)7-16-14(20)13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12,15,19H,5-8H2,(H,16,20)(H,17,18)/t9-,12+/m0/s1
• InChIKey: NHRZUEFYBYUOKZ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-1H-1,3-benzodiazole-2-carboxamide
• Synonyms: N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-1H-benzimidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.730895
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.378313
• LogD (pH = 7.4): -2.2357879
• Log P: -1.103607
• Molar Refractivity: 74.6579 cm^3
• Polarizability: 29.954746 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.22
• LOG S: -2.7
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 3