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

• ChemBase ID: 849212
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c2c(occ2)ccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nccc2c1cco2
• InChI: InChI=1S/C19H18N2O4/c22-15-10-21(19-14-5-8-23-16(14)3-6-20-19)7-4-13(15)12-1-2-17-18(9-12)25-11-24-17/h1-3,5-6,8-9,13,15,22H,4,7,10-11H2/t13-,15+/m0/s1
• InChIKey: IWNOOUGUOZABCB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454648
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2797575
• LogD (pH = 7.4): 2.5106711
• Log P: 2.514671
• Molar Refractivity: 91.3213 cm^3
• Polarizability: 36.0288 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.63
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 2