(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol

• ChemBase ID: 367162
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C19H18N4O4/c24-15-10-22(19(25)14-9-18-20-5-1-6-23(18)21-14)7-4-13(15)12-2-3-16-17(8-12)27-11-26-16/h1-3,5-6,8-9,13,15,24H,4,7,10-11H2/t13-,15+/m0/s1
• InChIKey: TXDRTRRMCBTUAZ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2342877
• LogD (pH = 7.4): 1.2342881
• Log P: 1.2342882
• Molar Refractivity: 106.1104 cm^3
• Polarizability: 36.450314 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.89
• LOG S: -2.63
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 2