(4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol

• ChemBase ID: 723419
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: n12c(nc(c1)CN1CC([C@](CC1)(O)C)(C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25N3O/c1-13-5-6-15-18-14(11-20(15)9-13)10-19-8-7-17(4,21)16(2,3)12-19/h5-6,9,11,21H,7-8,10,12H2,1-4H3/t17-/m0/s1
• InChIKey: YMYFDCSXRXSXNJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: (4S)-3,3,4-trimethyl-1-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)piperidin-4-ol
• Synonyms: (4S*)-3,3,4-trimethyl-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3046478
• LogD (pH = 7.4): 1.3679801
• Log P: 1.8661509
• Molar Refractivity: 86.1199 cm^3
• Polarizability: 33.03993 Å^3
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.08
• LOG S: -2.06
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 2