(3S,4R)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 729082
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnc2n1cccc2)C
• InChI: InChI=1S/C18H25N3O2/c1-13(2)10-14-12-20(9-7-18(14,3)23)17(22)15-11-19-16-6-4-5-8-21(15)16/h4-6,8,11,13-14,23H,7,9-10,12H2,1-3H3/t14-,18+/m0/s1
• InChIKey: BLICBEVPZVIWJO-KBXCAEBGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707139
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1498444
• LogD (pH = 7.4): 1.2305056
• Log P: 1.2316592
• Molar Refractivity: 91.2152 cm^3
• Polarizability: 34.433273 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: 2.25
• LOG S: -3.42
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 3