4-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase ID: 441793
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)c2n(nc1)cccc2
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-18-11-8-16(9-12-18)7-10-17-5-1-3-13-23(17)21(26)19-15-22-24-14-4-2-6-20(19)24/h2,4,6,8-9,11-12,14-15,17,25H,1,3,5,7,10,13H2
• InChIKey: QJEXZJVDGMYFMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 4-{2-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-2-piperidinyl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8653932
• LogD (pH = 7.4): 3.8620737
• Log P: 3.8654463
• Molar Refractivity: 112.6114 cm^3
• Polarizability: 39.150906 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.67
• LOG S: -3.45
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4