6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase ID: 763514
• Molecular Formular: C16H21ClN4O2
• Molecular Mass: 336.81654
• Monoisotopic Mass: 336.13530361
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCC(CC1)O)C(=O)N(C)C
• Canonical SMILES: OC1CCN(CC1)Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C
• InChI: InChI=1S/C16H21ClN4O2/c1-19(2)16(23)15-13(10-20-7-5-12(22)6-8-20)21-9-11(17)3-4-14(21)18-15/h3-4,9,12,22H,5-8,10H2,1-2H3
• InChIKey: SMDLXAKGMWDMMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC Traditional name: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• Synonyms: 6-chloro-3-[(4-hydroxypiperidin-1-yl)methyl]-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 91.3855 cm^3
• Polarizability: 34.19202 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.179252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9764072
• LogD (pH = 7.4): 0.15163516
• Log P: 0.22689433

供应商提供(Chembridge)

• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.68
• LOG S: -2.38