(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol

• ChemBase ID: 379143
• Molecular Formular: C21H21ClFN3O2
• Molecular Mass: 401.8617432
• Monoisotopic Mass: 401.13063283
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn2c(n1)ccc(c2)Cl)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H21ClFN3O2/c22-16-4-7-19-24-18(12-26(19)11-16)20(28)25-9-1-8-21(13-25,14-27)10-15-2-5-17(23)6-3-15/h2-7,11-12,27H,1,8-10,13-14H2
• InChIKey: IKEZRMISIIZANL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• IUPAC Traditional name: (1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-3-[(4-fluorophenyl)methyl]piperidin-3-yl)methanol
• Synonyms: [1-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-(4-fluorobenzyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.54
• LOG S: -5.26
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 106.9398 cm^3
• Polarizability: 40.088493 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.059615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0768595
• LogD (pH = 7.4): 3.0810266
• Log P: 3.08108