3-(1H-1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one

• ChemBase ID: 722031
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)CCn2cnc3c2cccc3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c1-2-17(23)8-10-19(11-15(17)21)16(22)7-9-20-12-18-13-5-3-4-6-14(13)20/h3-6,12,15,21,23H,2,7-11H2,1H3/t15-,17-/m1/s1
• InChIKey: NODGDOKSPUEDHO-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(1,3-benzodiazol-1-yl)-1-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• Synonyms: (3R*,4R*)-1-[3-(1H-benzimidazol-1-yl)propanoyl]-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03468085
• LogD (pH = 7.4): 0.26313785
• Log P: 0.2694496
• Molar Refractivity: 86.2484 cm^3
• Polarizability: 34.7758 Å^3
• Polar Surface Area: 78.59 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: 1.1
• LOG S: -2.45
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4