5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 748866
• Molecular Formular: C22H29N5O3
• Molecular Mass: 411.49736
• Monoisotopic Mass: 411.22703981
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC1(C(=O)N(CCc2ccccc2)CCC1)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-23-20(28)19-17-14-26(12-9-18(17)24-25-19)15-22(30)10-5-11-27(21(22)29)13-8-16-6-3-2-4-7-16/h2-4,6-7,30H,5,8-15H2,1H3,(H,23,28)(H,24,25)
• InChIKey: GLOPULHRMPABTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.401533
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6019595
• LogD (pH = 7.4): 0.04286232
• Log P: 0.27451697
• Molar Refractivity: 115.4836 cm^3
• Polarizability: 43.503204 Å^3
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.12
• LOG S: -3.41
• Polar Surface Area: 101.56 Å^2
• Rotatable Bonds: 6