(3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol

• ChemBase ID: 653317
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H23N3O2/c1-21(26)10-12-23(15-17(21)13-16-7-3-2-4-8-16)20(25)18-14-22-24-11-6-5-9-19(18)24/h2-9,11,14,17,26H,10,12-13,15H2,1H3/t17-,21+/m0/s1
• InChIKey: QKGIRWJEIMOKCG-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4574974
• LogD (pH = 7.4): 2.4575076
• Log P: 2.4575078
• Molar Refractivity: 112.3246 cm^3
• Polarizability: 39.16717 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.51
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3