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

• ChemBase ID: 780311
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(nn2c(c1)cccc2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O=C(c1cc2n(n1)cccc2)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H19N3O4/c24-17-11-22(20(25)16-10-14-3-1-2-7-23(14)21-16)8-6-15(17)13-4-5-18-19(9-13)27-12-26-18/h1-5,7,9-10,15,17,24H,6,8,11-12H2/t15-,17+/m0/s1
• InChIKey: LQVXIGFWFFZMRX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0844975
• LogD (pH = 7.4): 2.0844984
• Log P: 2.0844986
• Molar Refractivity: 108.3147 cm^3
• Polarizability: 37.962605 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2