(3R,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 417421
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C16H23N3O2/c1-10-3-4-13-16(11(10)2)18-15(17-13)8-19-6-5-12(9-20)14(21)7-19/h3-4,12,14,20-21H,5-9H2,1-2H3,(H,17,18)/t12-,14+/m1/s1
• InChIKey: KEICYHRBBLYMRA-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072489
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.33545825
• LogD (pH = 7.4): 0.9291057
• Log P: 1.0462234
• Molar Refractivity: 82.7256 cm^3
• Polarizability: 33.098454 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -1.6
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3