(3S,4S)-4-(3-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol

• ChemBase ID: 716753
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](c2cc(OC)ccc2)CC1)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H25N3O2/c1-15-22-19(20-8-3-4-10-24(15)20)13-23-11-9-18(21(25)14-23)16-6-5-7-17(12-16)26-2/h3-8,10,12,18,21,25H,9,11,13-14H2,1-2H3/t18-,21+/m0/s1
• InChIKey: KITWNGMYUDBSIR-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(3-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(3-methoxyphenyl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(3-methoxyphenyl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.456652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37115026
• LogD (pH = 7.4): 0.9675327
• Log P: 1.6739072
• Molar Refractivity: 103.3312 cm^3
• Polarizability: 40.227158 Å^3
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -3.08
• Polar Surface Area: 50.0 Å^2
• Rotatable Bonds: 4