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

• ChemBase ID: 657094
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: c1(nc2c(o1)cccc2)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H18N2O4/c22-15-10-21(19-20-14-3-1-2-4-16(14)25-19)8-7-13(15)12-5-6-17-18(9-12)24-11-23-17/h1-6,9,13,15,22H,7-8,10-11H2/t13-,15+/m0/s1
• InChIKey: XWXQVVLXFPBSKI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45105
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0096288
• LogD (pH = 7.4): 3.0096319
• Log P: 3.009632
• Molar Refractivity: 90.462 cm^3
• Polarizability: 36.036312 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: 2.99
• LOG S: -4.22
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 2