4-[2-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-2-yl)ethyl]phenol

• ChemBase ID: 676980
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)cn2c(ncc2)cc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ccc2n(c1)ccn2
• InChI: InChI=1S/C21H23N3O2/c25-19-9-5-16(6-10-19)4-8-18-3-1-2-13-24(18)21(26)17-7-11-20-22-12-14-23(20)15-17/h5-7,9-12,14-15,18,25H,1-4,8,13H2
• InChIKey: GQRNBQRRBMSJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 4-[2-(1-{imidazo[1,2-a]pyridine-6-carbonyl}piperidin-2-yl)ethyl]phenol
• Synonyms: 4-{2-[1-(imidazo[1,2-a]pyridin-6-ylcarbonyl)piperidin-2-yl]ethyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4947095
• LogD (pH = 7.4): 3.0940602
• Log P: 3.1218128
• Molar Refractivity: 102.5699 cm^3
• Polarizability: 38.478477 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: 2.39
• LOG S: -3.21
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4