5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyrazin-2-ol

• ChemBase ID: 490532
• Molecular Formular: C17H17N3O5
• Molecular Mass: 343.33398
• Monoisotopic Mass: 343.11682066
• SMILES: N1(C(=O)c2ncc(nc2)O)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H17N3O5/c21-13-8-20(17(23)12-6-19-16(22)7-18-12)4-3-11(13)10-1-2-14-15(5-10)25-9-24-14/h1-2,5-7,11,13,21H,3-4,8-9H2,(H,19,22)/t11-,13+/m0/s1
• InChIKey: WEKXRBYJPUGKBM-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyrazin-2-ol
• IUPAC Traditional name: 5-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidine-1-carbonyl]pyrazin-2-ol
• Synonyms: 5-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]carbonyl}pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.694096
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.41008133
• LogD (pH = 7.4): 0.40794027
• Log P: 0.41010872
• Molar Refractivity: 86.3754 cm^3
• Polarizability: 33.24939 Å^3
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.44
• LOG S: -2.08
• Polar Surface Area: 105.01 Å^2
• Rotatable Bonds: 2