(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-ol

• ChemBase ID: 717219
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: n1c(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)ccc2c1[nH]cc2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N3O3/c23-15-10-22(18-4-2-12-5-7-20-19(12)21-18)8-6-14(15)13-1-3-16-17(9-13)25-11-24-16/h1-5,7,9,14-15,23H,6,8,10-11H2,(H,20,21)/t14-,15+/m0/s1
• InChIKey: KQXLMWSIVYFILM-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.290629
• LogD (pH = 7.4): 2.8079882
• Log P: 2.8217716
• Molar Refractivity: 93.5193 cm^3
• Polarizability: 36.18648 Å^3
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.19
• Polar Surface Area: 70.61 Å^2
• Rotatable Bonds: 2