(3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylpiperidine-3,4-diol

• ChemBase ID: 533937
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O[C@H]1CN(CC[C@@]1(C)O)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O2/c1-14(19)6-7-17(8-12(14)18)9-13-15-10-4-2-3-5-11(10)16-13/h2-5,12,18-19H,6-9H2,1H3,(H,15,16)/t12-,14+/m0/s1
• InChIKey: KEVHHEJUAYVTFP-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-(1H-1,3-benzodiazol-2-ylmethyl)-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-(1H-benzimidazol-2-ylmethyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.1390289
• LogD (pH = 7.4): 0.08364231
• Log P: 0.1824088
• Molar Refractivity: 72.2978 cm^3
• Polarizability: 29.570208 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.476071
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 0.97
• LOG S: -0.93
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4