6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 381689
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: n1c(C(=O)N)cncc1N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H18N4O4/c18-17(23)12-6-19-7-16(20-12)21-4-3-11(13(22)8-21)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,11,13,22H,3-4,8-9H2,(H2,18,23)/t11-,13+/m0/s1
• InChIKey: QJZMQTACALTCIX-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide
• Synonyms: 6-[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.17155
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.37436494
• LogD (pH = 7.4): 0.37436634
• Log P: 0.37436578
• Molar Refractivity: 89.0297 cm^3
• Polarizability: 33.67847 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.09
• LOG S: -2.62
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 3