N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide

• ChemBase ID: 490412
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: N1(C(=O)c2cc3nc[nH]c3cc2)C[C@H]([C@H](CNC(=O)c2occc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)c1ccco1)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H20N4O4/c24-16-10-23(19(26)12-3-4-14-15(8-12)22-11-21-14)6-5-13(16)9-20-18(25)17-2-1-7-27-17/h1-4,7-8,11,13,16,24H,5-6,9-10H2,(H,20,25)(H,21,22)/t13-,16+/m0/s1
• InChIKey: NIRSSERQOZKJSF-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[(3S,4S)-1-(1H-1,3-benzodiazole-5-carbonyl)-3-hydroxypiperidin-4-yl]methyl}furan-2-carboxamide
• Synonyms: N-{[(3S*,4S*)-1-(1H-benzimidazol-5-ylcarbonyl)-3-hydroxypiperidin-4-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744821
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16549139
• LogD (pH = 7.4): -0.07219379
• Log P: -0.07080422
• Molar Refractivity: 97.808 cm^3
• Polarizability: 37.75023 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.01
• LOG S: -2.33
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 4