3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzonitrile

• ChemBase ID: 753329
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: N1(C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O3/c21-10-14-2-1-3-15(8-14)11-22-7-6-17(18(23)12-22)16-4-5-19-20(9-16)25-13-24-19/h1-5,8-9,17-18,23H,6-7,11-13H2/t17-,18+/m0/s1
• InChIKey: NSOCGPXNQBIRDG-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzonitrile
• Synonyms: 3-{[(3S*,4S*)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08901114
• LogD (pH = 7.4): 1.8619349
• Log P: 2.6682115
• Molar Refractivity: 94.1593 cm^3
• Polarizability: 36.597897 Å^3
• Polar Surface Area: 65.72 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: 1.93
• LOG S: -2.56
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 3