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

• ChemBase ID: 583480
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c2n(nc1)cccc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C20H19N3O4/c24-17-11-22(20(25)15-10-21-23-7-2-1-3-16(15)23)8-6-14(17)13-4-5-18-19(9-13)27-12-26-18/h1-5,7,9-10,14,17,24H,6,8,11-12H2/t14-,17+/m0/s1
• InChIKey: QEBBSIJEQUBTAA-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6986376
• LogD (pH = 7.4): 1.6986481
• Log P: 1.6986482
• Molar Refractivity: 108.6867 cm^3
• Polarizability: 37.96125 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