(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-ol

• ChemBase ID: 625099
• Molecular Formular: C19H19N3O4
• Molecular Mass: 353.37186
• Monoisotopic Mass: 353.1375561
• SMILES: c12c(non1)ccc(c2)CN1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C19H19N3O4/c23-17-10-22(9-12-1-3-15-16(7-12)21-26-20-15)6-5-14(17)13-2-4-18-19(8-13)25-11-24-18/h1-4,7-8,14,17,23H,5-6,9-11H2/t14-,17+/m0/s1
• InChIKey: JAPUXGZZNKXPJM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470692
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.51184946
• LogD (pH = 7.4): 1.2618061
• Log P: 2.162138
• Molar Refractivity: 94.5145 cm^3
• Polarizability: 37.416557 Å^3
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.97
• LOG S: -2.45
• Polar Surface Area: 80.85 Å^2
• Rotatable Bonds: 3