(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol

• ChemBase ID: 603208
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(nc(n2c1cccc2)C)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-22-17(18-4-2-3-8-24(14)18)11-23-9-7-16(19(25)12-23)15-5-6-20-21(10-15)27-13-26-20/h2-6,8,10,16,19,25H,7,9,11-13H2,1H3/t16-,19+/m0/s1
• InChIKey: FRTSBLXCJZLNFV-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470597
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5375088
• LogD (pH = 7.4): 0.7810089
• Log P: 1.4548118
• Molar Refractivity: 102.6349 cm^3
• Polarizability: 40.16044 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.63
• LOG S: -2.25
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3