2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 524309
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: O=C(N1CC[C@]([C@@H](C1)C)(C)O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H23N3O3/c1-12-9-20(8-7-17(12,2)22)16(21)11-23-10-15-18-13-5-3-4-6-14(13)19-15/h3-6,12,22H,7-11H2,1-2H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: QFPOCAPCIRPJMY-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]ethanone
• Synonyms: (3R*,4S*)-1-[(1H-benzimidazol-2-ylmethoxy)acetyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.185967
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33323663
• LogD (pH = 7.4): 0.40375245
• Log P: 0.40479982
• Molar Refractivity: 86.3417 cm^3
• Polarizability: 34.84627 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -3.19
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4