(3S,4R)-3-benzyl-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidin-4-ol

• ChemBase ID: 415004
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H23N3O2/c1-21(26)10-12-23(15-17(21)13-16-7-3-2-4-8-16)20(25)18-14-22-19-9-5-6-11-24(18)19/h2-9,11,14,17,26H,10,12-13,15H2,1H3/t17-,21+/m0/s1
• InChIKey: HKXIVBCJCJWXMM-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5520617
• LogD (pH = 7.4): 1.6327218
• Log P: 1.6338755
• Molar Refractivity: 102.1606 cm^3
• Polarizability: 38.499462 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.82
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3